Records |
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
41 |
Pages |
21856-21863 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation. |
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 |
000309902100026 |
Publication Date |
2012-09-26 |
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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:102167 |
Serial |
2458 |
Permanent link to this record |
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Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
39 |
Pages |
20958-20965 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules. |
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 |
000309375700040 |
Publication Date |
2012-09-10 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
37 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101522 |
Serial |
2640 |
Permanent link to this record |
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Author |
Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
Title |
First-principles investigation of bilayer fluorographene |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
36 |
Pages |
19240-19245 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). |
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 |
000308631300022 |
Publication Date |
2012-08-21 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101842 |
Serial |
1211 |
Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
15 |
Pages |
8649-8656 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices. |
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 |
000302924900035 |
Publication Date |
2012-03-26 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
32 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:98259 |
Serial |
1542 |
Permanent link to this record |
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Author |
Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K. |
Title |
Modulated formation of MOF-5 nanoparticles : a SANS analysis |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
10 |
Pages |
6127-6135 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm. |
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 |
000301509600020 |
Publication Date |
2012-02-16 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:97789 |
Serial |
2163 |
Permanent link to this record |
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Author |
de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M. |
Title |
Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
7 |
Pages |
4399-4407 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range. |
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 |
000301156500007 |
Publication Date |
2012-01-04 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
44 |
Open Access |
|
Notes |
; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:113045 |
Serial |
482 |
Permanent link to this record |
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Author |
Ustarroz, J.; Ke, X.; Hubin, A.; Bals, S.; Terryn, H. |
Title |
New insights into the early stages of nanoparticle electrodeposition |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
3 |
Pages |
2322-2329 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Electrodeposition is an increasingly important method to synthesize supported nanoparticles, yet the early stages of electrochemical nanoparticle formation are not perfectly understood. In this paper, the early stages of silver nanoparticle electrodeposition on carbon substrates have been studied by aberration-corrected TEM, using carbon-coated TEM grids as electrochemical electrodes. In this manner we have access to as-deposited nanoparticle size distribution and structural characterization at the atomic scale combined with electrochemical measurements, which represents a breakthrough in a full understanding of the nanoparticle electrodeposition mechanisms. Whereas classical models, based upon characterization at the nanoscale, assume that electrochemical growth is only driven by direct attachment, the results reported hereafter indicate that early nanoparticle growth is mostly driven by nanocluster surface movement and aggregation. Hence, we conclude that electrochemical nulceation and growth models should be revised and that an electrochemical aggregative growth mechanism should be considered in the early stages of nanoparticle electrodeposition. |
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 |
000299584400037 |
Publication Date |
2011-12-23 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
104 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:96225 |
Serial |
2316 |
Permanent link to this record |
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Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
50 |
Pages |
24839-24848 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
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 |
000297947700050 |
Publication Date |
2011-11-16 |
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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
36 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
Permanent link to this record |
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Author |
Bittencourt, C.; Navio, C.; Nicolay, A.; Ruelle, B.; Godfroid, T.; Snyders, R.; Colomer, J.-F.; Lagos, M.J.; Ke, X.; Van Tendeloo, G.; Suarez-Martinez, I.; Ewels, C.P. |
Title |
Atomic oxygen functionalization of vertically aligned carbon nanotubes |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
42 |
Pages |
20412-20418 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Vertically aligned multiwalled carbon nanotubes (v-MWCNTs) are functionalized using atomic oxygen generated in a microwave plasma. X-ray photoelectron spectroscopy depth profile analysis shows that the plasma treatment effectively grafts oxygen exclusively at the v-MWCNT tips. Electron microscopy shows that neither the vertical alignment nor the structure of v-MWCNTs were affected by the plasma treatment. Density functional calculations suggest assignment of XPS C 1s peaks at 286.6 and 287.5 eV, to epoxy and carbonyl functional groups, respectively. |
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 |
|
Language |
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Wos |
000296205600009 |
Publication Date |
2011-10-04 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
31 |
Open Access |
|
Notes |
Iap |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91890 |
Serial |
174 |
Permanent link to this record |
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Author |
Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K. |
Title |
Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
35 |
Pages |
17523-17532 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated. |
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 |
000294386000037 |
Publication Date |
2011-08-01 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91714 |
Serial |
1980 |
Permanent link to this record |
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Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F. |
Title |
Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
33 |
Pages |
16619-16624 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG. |
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 |
000294077000047 |
Publication Date |
2011-06-24 |
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 |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91715 |
Serial |
3024 |
Permanent link to this record |
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Author |
Shenderova, O.A.; Vlasov, I.I.; Turner, S.; Van Tendeloo, G.; Orlinskii, S.B.; Shiryaev, A.A.; Khomich, A.A.; Sulyanov, S.N.; Jelezko, F.; Wrachtrup, J. |
Title |
Nitrogen control in nanodiamond produced by detonation shock-wave-assisted synthesis |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
29 |
Pages |
14014-14024 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Development of efficient production methods of nanodiamond (ND) particles containing substitutional nitrogen and nitrogen-vacancy (NV) complexes remains an important goal in the nanodiamond community. ND synthesized from explosives is generally not among the preferred candidates for imaging applications owing to lack of optically active particles containing NV centers. In this paper, we have systematically studied representative classes of NDs produced by detonation shock wave conversion of different carbon precursor materials, namely, graphite and a graphite/hexogen mixture into ND, as well as ND produced from different combinations of explosives using different cooling methods (wet or dry cooling). We demonstrate that (i) the N content in nanodiamond particles can be controlled through a correct selection of the carbon precursor material (addition of graphite, explosives composition); (ii) particles larger than approximately 20 nm may contain in situ produced optically active NV centers, and (iii) in ND produced from explosives, NV centers are detected only in ND produced by wet synthesis. ND synthesized from a mixture of graphite/explosive contains the largest amount of NV centers formed during synthesis and thus deserves special attention. |
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 |
|
Wos |
000292892500009 |
Publication Date |
2011-06-08 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
54 |
Open Access |
|
Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:91259 |
Serial |
2342 |
Permanent link to this record |
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Author |
Shenderova, O.; Koscheev, A.; Zaripov, N.; Petrov, I.; Skryabin, Y.; Detkov, P.; Turner, S.; Van Tendeloo, G. |
Title |
Surface chemistry and properties of ozone-purified detonation nanodiamonds |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
20 |
Pages |
9827-9837 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Nanodiamond from ozone purification (NDO) demonstrates very distinctive properties within the class of detonation nanodiamonds, namely very high acidity and high colloidal stability in a broad pH range. To understand the origin of these unusual properties of NDO, the nature of the surface functional groups formed during detonation soot oxidation by ozone needs to be revealed. In this work, thermal desorption mass spectrometry (TDMS) and IR spectroscopy were used for the identification of surface groups and it was concluded that carboxylic anhydride groups prevail on the NDO surface. On the basis of the temperature profiles of the desorbed volatile products and their mass balance, it is hypothesized that decomposition of carboxylic anhydride groups from NDO during heating proceeds by two different mechanisms. Other distinctive features of NDO in comparison with air-treated nanodiamond are also reported. |
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 |
000290652200001 |
Publication Date |
2011-04-28 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
105 |
Open Access |
|
Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:89556 |
Serial |
3394 |
Permanent link to this record |
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Author |
Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T. |
Title |
Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
15 |
Pages |
4818-4823 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices. |
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 |
000288401200060 |
Publication Date |
2011-03-02 |
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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number |
UA @ lucian @ c:irua:89858 |
Serial |
1543 |
Permanent link to this record |
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Author |
Ao, Z.M.; Peeters, F.M. |
Title |
Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene |
Type |
A1 Journal article |
Year |
2010 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
114 |
Issue |
34 |
Pages |
14503-14509 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications. |
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 |
000281129100027 |
Publication Date |
2010-08-09 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
110 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
Call Number |
UA @ lucian @ c:irua:84588 |
Serial |
882 |
Permanent link to this record |
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Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.; Clemente, F.; Sorée, B.; van der Veen, M.H.; Vosch, T.; Stesmans, A.; Sels, B.; de Gendt, S. |
Title |
Tuning the Fermi level of SiO2-supported single-layer graphene by thermal annealing |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
114 |
Issue |
5 |
Pages |
6894-6900 |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
Abstract |
The effects of thermal annealing in inert Ar gas atmosphere of SiO2-supported, exfoliated single-layer graphene are investigated in this work. A systematic, reproducible change in the electronic properties of graphene is observed after annealing. The most prominent Raman features in graphene, the G and 2D peaks, change in accord to what is expected in the case of hole doping. The results of electrical characterization performed on annealed, back-gated field-effect graphene devices show that the neutrality point voltage VNP increases monotonically with the annealing temperature, confirming the occurrence of excess hole accumulation. No degradation of the structural properties of graphene is observed after annealing at temperatures as high as 400 °C. Thermal annealing of single-layer graphene in controlled Ar atmosphere can therefore be considered a technique to reproducibly modify the electronic structure of graphene by tuning its Fermi level. |
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 |
000276562500002 |
Publication Date |
2010-03-26 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
54 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
Call Number |
UA @ lucian @ c:irua:89508 |
Serial |
3757 |
Permanent link to this record |
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Author |
Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A. |
Title |
Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation |
Type |
A1 Journal article |
Year |
2010 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
114 |
Issue |
12 |
Pages |
5652-5660 |
Keywords |
A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions. |
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 |
000275855600044 |
Publication Date |
2010-01-26 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
2 |
Open Access |
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Notes |
; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 4.536; 2010 IF: 4.524 |
Call Number |
UA @ lucian @ c:irua:81391 |
Serial |
402 |
Permanent link to this record |
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Author |
Kolev, I.; Bogaerts, A. |
Title |
Numerical study of the sputtering in a dc magnetron |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Phys Chem C |
Volume |
27 |
Issue |
1 |
Pages |
20-28 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. |
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 |
000263299600018 |
Publication Date |
2009-02-03 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
66 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2009 IF: 4.224 |
Call Number |
UA @ lucian @ c:irua:71634 |
Serial |
2411 |
Permanent link to this record |
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Author |
Neyts, E.C.; Bogaerts, A. |
Title |
Numerical study of the size-dependent melting mechanisms of nickel nanoclusters |
Type |
A1 Journal article |
Year |
2009 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
113 |
Issue |
7 |
Pages |
2771-2776 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. |
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 |
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Publication Date |
0000-00-00 |
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 |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2009 IF: 4.224 |
Call Number |
UA @ lucian @ c:irua:76495 |
Serial |
2410 |
Permanent link to this record |
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Author |
Burriel, M.; Santiso, J.; Rossell, M.D.; Van Tendeloo, G.; Figueras, A.; Garcia, G. |
Title |
Enhancing total conductivity of La2NiO4+\delta epitaxial thin films by reducing thickness |
Type |
A1 Journal article |
Year |
2008 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
112 |
Issue |
29 |
Pages |
10982-10987 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
High quality epitaxial c axis oriented La2NiO4+ä thin films have been prepared by the pulsed injection metal organic chemical vapor deposition technique on different substrates. High-resolution electron microscopy/transmission electron microscopy has been used to confirm the high crystalline quality of the deposited films. The c-parameter evolution has been studied by XRD as a function of time and gas atmosphere. The high temperature transport properties along the basal a−b plane of epitaxial La2NiO4+ä films have been measured, and the total conductivity of the layers has been found to increase as the thickness is reduced. Layers of 50 nm and thinner have shown a maximum conductivity larger than that measured for single-crystals, in particular, the 33 nm thick films with a conductivity of 475 S/cm in oxygen correspond to the highest value measured to date for this material. |
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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 |
000257724100057 |
Publication Date |
2008-06-27 |
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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
35 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2008 IF: 3.396 |
Call Number |
UA @ lucian @ c:irua:76440 |
Serial |
1067 |
Permanent link to this record |
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Author |
Liang, D.; Follens, L.R.A.; Aerts, A.; Martens, J.A.; Van Tendeloo, G.; Kirschhock, C.E.A. |
Title |
TEM observation of aggregation steps in room-temperature silicalite-1 zeolite formation |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of physical chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
111 |
Issue |
39 |
Pages |
14283-14285 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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 |
000249838300002 |
Publication Date |
2007-09-11 |
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 |
1932-7447; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
41 |
Open Access |
|
Notes |
ESA; IWT – Flanders; FWO |
Approved |
Most recent IF: 4.536; 2007 IF: NA |
Call Number |
UA @ lucian @ c:irua:66617 |
Serial |
3481 |
Permanent link to this record |