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Author  |
Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H. |
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Title |
Theoretical prediction of the PtOX (X = S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Physica E-Low-Dimensional Systems & Nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
131 |
Issue |
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Pages |
114732 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices. |
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Wos |
000647410700007 |
Publication Date |
2021-03-25 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1386-9477 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.221 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.221 |
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Call Number |
UA @ admin @ c:irua:178346 |
Serial |
7030 |
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Author |
Nguyen, H.L.; Braun, M.; Szaloki, I.; Baeyens, W.; Van Grieken, R.; Leermakers, M. |
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Title |
Tracing the metal pollution history of the Tisza River through the analysis of a sediment depth profile |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Water, air and soil pollution |
Abbreviated Journal |
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Volume |
200 |
Issue |
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Pages |
119-132 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The vertical profiles of 20 major and trace metals were investigated along a 180-cm-long sediment core, which was sampled at Kiss-Janosne-Holt Tisza, an oxbow lake located in the upper part of the Tisza River in Hungary. The vertical profiles showed sharp peaks at different depths, reflecting historical pollution events and unusual changes of river water characteristics. Five different groups of metals, containing metals which were strongly correlated and showing a similar behaviour, could be distinguished by factor analysis. Six areas, with variable degrees and types of contamination, were classified in the sediment core with cluster analysis. The most polluted sections were found in the upper 50-cm part (significantly contaminated by Cu, Zn, Pb, Cd and Hg) and the deeper 100120-cm part (characterised by high concentrations of metals associated with mining activities, such as Fe and Mn, as well as Cu, Zn and Pb). In recent years, important pollution events, such as the one which took place in March of 2000, were the reason for pollution of the upper sediment layers, whereas mining activities during the last century were responsible for the pollution of the deeper core sections. |
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Wos |
000266487700012 |
Publication Date |
2008-10-29 |
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Abbreviated Series Title |
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ISSN |
0049-6979; 1573-2932 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:77257 |
Serial |
8695 |
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Author |
Nguyen, H.T.T.; Obeid, M.M.; Bafekry, A.; Idrees, M.; Vu, T.V.; Phuc, H., V; Hieu, N.N.; Le Hoa, T.; Amin, B.; Nguyen, C., V |
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Title |
Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
7 |
Pages |
075414-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga2SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga2SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the F point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga2SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga2SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances. |
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Corporate Author |
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Wos |
000557294500006 |
Publication Date |
2020-08-07 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
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Notes |
; This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2019.05. The authors declare that there are no conflicts of interest regarding the publication of this paper. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171163 |
Serial |
6549 |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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Title |
Correlated many-electron states in a quantum dot containing a single magnetic impurity |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
76 |
Issue |
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Pages |
045315,1-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000248540000068 |
Publication Date |
2007-07-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
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Call Number |
UA @ lucian @ c:irua:69659 |
Serial |
520 |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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Title |
Cyclotron resonance of a magnetic quantum dot |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
24 |
Pages |
245311,1-245311,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The energy spectrum of a one-electron quantum dot doped with a single magnetic ion is studied in the presence of an external magnetic field. The allowed cyclotron resonance (CR) transitions are obtained together with their oscillator strength as a function of the magnetic field, the position of the magnetic ion, and the quantum dot confinement strength. With increasing magnetic field a ferromagnetic-antiferromagnetic transition is found, which results in clear signatures in the CR absorption. It leads to discontinuities in the transition energies and the oscillator strengths and to an increase in the number of allowed transitions. |
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Place of Publication |
Lancaster, Pa |
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Wos |
000262246400055 |
Publication Date |
2008-12-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:76011 |
Serial |
602 |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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Title |
Magnetic field dependence of the many-electron statis in a magnetic quantum dot: the ferromagnetic-antiferromagnetic transition |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
4 |
Pages |
045321,1-13 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Place of Publication |
Lancaster, Pa |
Editor |
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Wos |
000258190400078 |
Publication Date |
2008-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
41 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:70560 |
Serial |
1870 |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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Title |
Phase-diagram for the magnetic states of the Mn-ion subsystem in a magnetic quantum dot |
Type |
P1 Proceeding |
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Year |
2010 |
Publication |
Journal of physics : conference series
T2 – Conference on Quantum Dots 2010 (QD2010), APR 26-30, 2010, Nottingham, ENGLAND |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
012032-12034 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The interplay between two types of spin-spin exchange interaction (namely of the electron with the Mn-ions and the Mn-ions with each other) that are governed by the positions of the Mn-ions and the magnetic field is studied in the case of a Mn-ion doped CdTe quantum dot. We investigate the formation of different magnetic phases and the existence of frustrated magnetic states due to the dominant contribution of the Mn-Mn energy. |
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Corporate Author |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000294907400032 |
Publication Date |
2010-09-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
245 |
Series Issue |
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Edition |
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:113081 |
Serial |
2582 |
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Author |
Nguyen, N.T.T.; Peeters, F.M. |
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Title |
The breakdown of Kohn's theorem in few-electron parabolic quantum dots doped with a single magnetic impurity Mn2+ |
Type |
P1 Proceeding |
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Year |
2010 |
Publication |
Journal of physics : conference series
T2 – Conference on Quantum Dots 2010 (QD2010), APR 26-30, 2010, Nottingham, ENGLAND |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
012031-12034 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
The cyclotron resonance (CR) absorption spectrum is calculated for a II-VI parabolic quantum dot (QD) containing few electrons and a single magnetic dopant (Mn(2+)). We find that Kohn's theorem no longer holds for this system and that the CR spectrum depends on the number of electrons inside the QD. The electron-Mn-ion interaction strength can be tuned for example by the magnetic field and by moving the Mn-ion to different positions inside the QD. We demonstrate that due to the presence of the Mn-ion the relative motion of the electrons couple with their center-of-mass motion through the electron-Mn-ion spin-spin exchange term resulting in an electron-electron interaction dependence of the magneto-optical absorption spectrum. At the ferromagnetic-antiferromagnetic transition we observe significant discontinuities in the CR lines. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000294907400031 |
Publication Date |
2010-09-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
245 |
Series Issue |
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Edition |
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:113080 |
Serial |
3572 |
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Author |
Ni, B.; Mychinko, M.; Gómez‐Graña, S.; Morales‐Vidal, J.; Obelleiro‐Liz, M.; Heyvaert, W.; Vila‐Liarte, D.; Zhuo, X.; Albrecht, W.; Zheng, G.; González‐Rubio, G.; Taboada, J.M.; Obelleiro, F.; López, N.; Pérez‐Juste, J.; Pastoriza‐Santos, I.; Cölfen, H.; Bals, S.; Liz‐Marzán, L.M. |
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Title |
Chiral Seeded Growth of Gold Nanorods Into 4‐Fold Twisted Nanoparticles with Plasmonic Optical Activity |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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Volume |
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Issue |
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Pages |
2208299 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A robust and reproducible methodology to prepare stable inorganic nanoparticles with chiral morphology might hold the key to the practical utilization of these materials. We describe herein an optimized chiral growth method to prepare 4-fold twisted gold nanorods, where the amino acid cysteine is used as a dissymmetry inducer. Four tilted ridges were found to develop on the surface of single-crystal nanorods upon repeated reduction of HAuCl4, in the presence of cysteine as the chiral inducer and ascorbic acid as a reducing agent. From detailed electron microscopy analysis of the crystallographic structures, we propose that dissymmetry results from the development of chiral facets in the form of protrusions (tilted ridges) on the initial nanorods, eventually leading to a twisted shape. The role of cysteine is attributed to assisting enantioselective facet evolution, which is supported by density functional theory simulations of the surface energies, modified upon adsorption of the chiral molecule. The development of R-type and S-type chiral structures (small facets, terraces, or kinks) would thus be non-equal, removing the mirror symmetry of the Au NR and in turn resulting in a markedly chiral morphology with high plasmonic optical activity. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000888886000001 |
Publication Date |
2022-10-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
35 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the MCIN/AEI/10.13039/501100011033 (Grants PID2019-108954RB-I00, PID2020-117371RA-I00, PID2020-117779RB-I00, and Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency Grant No. MDM-2017-0720), Xunta de Galicia/FEDER (Grant GRC ED431C 2020/09) and the European Regional Development Fund (ERDF). M.M., W.H. and S.B. acknowledge financial support from the European Commission under the Horizon 2020 Programme by ERC Consolidator grant no. 815128 (REALNANO). W.A. acknowledges financial support from the research program of AMOLF, which is partly financed by the Dutch Research Council (NWO). J. M.-V. and N. L. thank the Spanish Ministry of Science and Innovation for financial support (RTI2018- 101394-B-I00 and Severo Ochoa Grant MCIN/AEI/10.13039/501100011033 CEX2019-000925-S) and the Barcelona Supercomputing Center-MareNostrum (BSC-RES) for providing generous computer resources. S.G.-G. acknowledges the MCIN. B. N. acknowledges a postdoctoral fellowship of the Alexander von Humboldt Foundation. G. G.-R. acknowledges the Deutsche Forschungsgemeinschaft (GO 3526/1-1) for financial support. H.C. thanks Deutsche Forschungsgemeinschaft (DFG) SFB 1214 project B1 for funding. G.C-Z. acknowledges National Natural Science Foundation of China (Grant No. 21902148). |
Approved |
Most recent IF: 29.4 |
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Call Number |
EMAT @ emat @c:irua:191808 |
Serial |
7115 |
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Author |
Nicholas, R.J.; Lakrimi, M.; Khym, S.W.; Mason, N.J.; Poulter, A.J.L.; Vaughan, T.; Walker, P.J.; Maude, D.K.; Portal, J.C.; Symons, D.M.; Peeters, F.M. |
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Title |
Minigaps and the quantum Hall effect in broken gap InAs/GaSb heterostructures |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
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Volume |
256/258 |
Issue |
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Pages |
207-214 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000077775900042 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4526; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.386 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.386; 1998 IF: 0.619 |
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Call Number |
UA @ lucian @ c:irua:24178 |
Serial |
2086 |
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Author |
Nicholas, R.J.; Sasaki, S.; Miura, N.; Peeters, F.M.; Shi, J.M.; Hai, G.Q.; Devreese, J.T.; Lawless, M.J.; Ashenford, D.E.; Lunn, B. |
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Title |
Interband magnetooptical studies of resonant polaron coupling in CdTe/Cd1-xMnxTe quantum-wells |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
50 |
Issue |
11 |
Pages |
7596-7601 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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| |
Abstract |
Magnetoreflectivity measurements of the 1s and 2s exciton energies in a CdTe/Cd1-xMnxTe superlattice have been made in magnetic fields up to 45 T, showing the resonant polaron coupling of electrons to LO phonons. Strong reflectivity features are seen for both the 1s and 2s excitons, which show a strong field-dependent spin splitting due to the dilute magnetic barriers. At B-z=0, the 2s exciton feature is observed lying 18 meV above the Is state, and is shifted upward in energy by the magnetic fields. No resonant behavior occurs when the 2s state passes through the LO-phonon energy of 21 meV, but at higher fields of around 20 T, the resonances for both spin states (sigma(+/-)) of the 2s exciton broaden and show a strong anticrossing behavior. These experiments are shown to be in excellent agreement with a theoretical treatment which includes the resonant polaron coupling of the electrons alone. Both experiment and theory demonstrate an extremely strong resonant splitting of the 2s exciton states of approximately 11 meV, which is over 50% of the LO-phonon energy. The dominance of single-particle polaron coupling is attributed to the relative sizes of the polaron (35 Angstrom A) and the exciton (50 Angstrom A) radius. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1994PJ43700045 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.736 |
Times cited |
10 |
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ lucian @ c:irua:99837 |
Serial |
1687 |
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| Permanent link to this record |
| |
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| |
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Author |
Nicholas, R.J.; Watts, M.; Howell, D.F.; Peeters, F.M.; Wu, X.G.; Devreese, J.T.; van Bockstal, L.; Herlach, F.; Langerak, C.J.G.M.; Singleton, J.; Chevy, A. |
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| |
Title |
Cyclotron resonance of both magnetopolaron branches for polar and neutral optic phonon coupling in the layer compound InSe |
Type |
A1 Journal article |
| |
Year |
1992 |
Publication |
Pysical review: B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
45 |
Issue |
|
Pages |
12144 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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| |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
A1992HV74700089 |
Publication Date |
2002-07-27 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.736 |
Times cited |
21 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:2906 |
Serial |
603 |
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| Permanent link to this record |
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| |
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Author |
Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N. |
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| |
Title |
Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001) |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
| |
Volume |
119 |
Issue |
119 |
Pages |
9845-9850 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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| |
Language |
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Wos |
000354339000020 |
Publication Date |
2015-04-15 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.536 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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| |
Call Number |
c:irua:126370 |
Serial |
2947 |
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| Permanent link to this record |
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| |
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Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
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| |
Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
|
| |
Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000559913300001 |
Publication Date |
2020-08-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
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| |
Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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| |
Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
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| Permanent link to this record |
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Author |
Nicolau, F.; Gielis, J.; Simeone, A.L.; Simoes Lopes, D. |
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| |
Title |
Exploring and selecting supershapes in virtual reality with line, quad, and cube shaped widgets |
Type |
P1 Proceeding |
| |
Year |
2022 |
Publication |
|
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
21-28 |
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| |
Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Supershapes are used in Parametric Design to model, literally, thou-sands of natural and man-made shapes with a single 6 parameter formula. However, users are left to probe such a rich yet dense collection of supershapes using a set of independent 1-D sliders. Some of the formula’s parameters are non-linear in nature, making them particularly difficult to grasp with conventional 1-D sliders alone. VR appears as a promising setting for Parametric Design with supershapes since it empowers users with more natural visual inspection and shape browsing techniques, with multiple solutions being displayed at once and the possibility to design more interesting forms of slider interaction. In this work, we propose VR shape widgets that allow users to probe and select supershapes from a multitude of solutions. Our designs take leverage on thumbnails, mini-maps, haptic feedback and spatial interaction, while supporting 1-D, 2-D and 3-D supershape parameter spaces. We conducted a user study (N = 18) and found that VR shape widgets are effective, more efficient, and natural than conventional VR 1-D sliders while also usable for users without prior knowledge on supershapes. We also found that the proposed VR widgets provide a quick overview of the main supershapes, and users can easily reach the desired solution without having to perform fine-grain handle manipulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000828657500003 |
Publication Date |
2022-04-20 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
978-1-6654-9617-9 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:188471 |
Serial |
7161 |
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| Permanent link to this record |
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Author |
Niermann, T.; Verbeeck, J.; Lehmann, M. |
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| |
Title |
Creating arrays of electron vortices |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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| |
Volume |
136 |
Issue |
|
Pages |
165-170 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
We demonstrate the production of an ordered array of electron vortices making use of an electron optical setup consisting of two electrostatic biprisms. The biprism filaments are oriented nearly orthogonal with respect to each other in a transmission electron microscope. Matching the position of the filaments, we can choose to form different topological features in the electron wave. We outline the working principle of the setup and demonstrate fist experimental results. This setup partially bridges the gap between angular momentum carried by electron spin, which is intrinsic and therefore present in any position of the wave, and angular momentum carried by the vortex character of the wave, which can be extrinsic depending on the axis around which it is measured. (C) 2013 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000327884700021 |
Publication Date |
2013-10-15 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.843 |
Times cited |
9 |
Open Access |
|
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| |
Notes |
FP7; Countatoms; Vortex ECASJO_; |
Approved |
Most recent IF: 2.843; 2014 IF: 2.436 |
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| |
Call Number |
UA @ lucian @ c:irua:112837UA @ admin @ c:irua:112837 |
Serial |
538 |
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| Permanent link to this record |
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Author |
Niessner, R.; Klockow, D.; Bruynseels, F.; Van Grieken, R. |
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Title |
Investigation of heterogeneous reactions of PAH's on particle surfaces using laser microprobe mass analysis |
Type |
A1 Journal article |
| |
Year |
1985 |
Publication |
International journal of environmental analytical chemistry |
Abbreviated Journal |
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| |
Volume |
22 |
Issue |
3/4 |
Pages |
281-295 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Artificially generated NaCl particles were coated with PAH's by using a condensation technique. These particles were exposed to reactive gases like ozone, bromine and nitrogen dioxide. The original as well as the exposed particles were investigated by fluorimetric analysis and by LAMMA (Laser Microprobe Mass Analysis) in the desorption mode, which allows the evaporation and characterization of surfaces of single particles. The results are interpreted in terms of possible heterogeneous atmospheric reactions. The reactivity of the considered PAH's towards nitrogen dioxide was found to be negligible. The structure of the reaction products formed with ozone was partially elucidated. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1985AZE2300009 |
Publication Date |
2007-07-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0306-7319 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:116576 |
Serial |
8124 |
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| Permanent link to this record |
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Author |
Nihoul, G.; Leroux, C.; Cesari, C.; Van Tendeloo, G. |
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| |
Title |
Layered structures accomodating stoichiometry in M2X2O7 systems, as seen by diffraction and HREM |
Type |
A3 Journal article |
| |
Year |
1998 |
Publication |
Electron microscopy: vol. 2 |
Abbreviated Journal |
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Volume |
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Issue |
|
Pages |
295-296 |
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Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000077019900145 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
|
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:25669 |
Serial |
1810 |
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| Permanent link to this record |
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Author |
Niklas, K.J.; Shi, P.; Gielis, J.; Schrader, J.; Niinemets, U. |
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Title |
Editorial: leaf functional traits : ecological and evolutionary implications |
Type |
Editorial |
| |
Year |
2023 |
Publication |
Frontiers in plant science |
Abbreviated Journal |
|
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| |
Volume |
14 |
Issue |
|
Pages |
1169558-5 |
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Keywords |
Editorial; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000964122500001 |
Publication Date |
2023-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1664-462x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.6 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 5.6; 2023 IF: 4.298 |
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| |
Call Number |
UA @ admin @ c:irua:196076 |
Serial |
7834 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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| |
Volume |
145 |
Issue |
145 |
Pages |
014101 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000379584700003 |
Publication Date |
2016-07-05 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
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| |
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
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| |
Call Number |
c:irua:134290 |
Serial |
4099 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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| |
Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
| |
Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
393-396 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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| |
Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York |
Editor |
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Language |
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Wos |
000224699400085 |
Publication Date |
2004-11-11 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
723 |
Series Issue |
|
Edition |
|
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| |
ISSN |
0-7354-0204-3 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
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| Permanent link to this record |
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| |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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| |
Title |
Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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| |
Volume |
17 |
Issue |
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Pages |
15-32 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000089339900004 |
Publication Date |
2003-05-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1434-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
8 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 1.461; 2000 IF: 2.077 |
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Call Number |
UA @ lucian @ c:irua:34338 |
Serial |
888 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
117 |
Issue |
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Pages |
739-743 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000167538300010 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
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| |
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
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Volume |
109 |
Issue |
2 |
Pages |
286-292 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Woodbury, N.Y. |
Editor |
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Language |
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Wos |
000270506500014 |
Publication Date |
2009-09-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1063-7761;1090-6509; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
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| |
Notes |
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Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
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Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
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Volume |
44 |
Issue |
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Pages |
305-312 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000188940800019 |
Publication Date |
2004-05-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0065-3276; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
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Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Microscopic theory of quadrupolar oredring in TmTe |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
63 |
Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000167402100025 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2001 IF: NA |
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Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
A1996VT68200028 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
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Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
417-420 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
633 |
Series Issue |
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Edition |
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ISSN |
0-7354-0088-1 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:103905 |
Serial |
2187 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
9 |
Issue |
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Pages |
619-634 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000081615500009 |
Publication Date |
2002-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
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Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000226918100018 |
Publication Date |
2005-02-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
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Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
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| Permanent link to this record |
