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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Crystal field and molecular structure of solid C60 |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Zeitschrift für Physik : B : condensed matter |
Abbreviated Journal |
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Volume |
92 |
Issue |
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Pages |
323-330 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The crystal field in the orientationally disordered phase of C90-fullerite is derived from an intermolecular potential model, which takes into account the geometric difference between double bonds and single bonds. The molecules are modelled as rigid bodies, atoms and single bonds are treated as single interaction centers, while double bonds are described by a distribution of interaction centers along the bond. The crystal field is expanded in terms of cubic rotator functions. The calculated expansion coefficients are compared with empirical values derived from diffraction data. The angular dependence of the crystal field, resulting from an anticlockwise rotation of the molecule around the [111] axis, exhibits an absolute and a secondary minimum at angles of 98-degrees and 38-degrees respectively. The self interaction of the molecule in a deformable lattice is investigated. |
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Place of Publication |
Berlin |
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Wos |
A1993MC88000005 |
Publication Date |
2005-03-25 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0722-3277;1434-6036; |
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 |
25 |
Open Access |
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Notes |
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Approved |
PHYSICS, CONDENSED MATTER 11/54 Q1 # |
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Call Number |
UA @ lucian @ c:irua:5777 |
Serial |
553 |
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Author |
Lamoen, D.; Michel, K.H. |
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Title |
Molecular structure, crystal field and orientational order in solid C60 |
Type |
H1 Book chapter |
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Year |
1994 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
183-202 |
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Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Place of Publication |
s.l. |
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Wos |
A1994BE86T00011 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
0-7923-3109-5 |
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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Call Number |
UA @ lucian @ c:irua:9355 |
Serial |
2186 |
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Author |
Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Frontiers in materials |
Abbreviated Journal |
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Volume |
6 |
Issue |
6 |
Pages |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work. |
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Wos |
000461540600001 |
Publication Date |
2019-03-15 |
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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 |
2296-8016 |
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 |
11 |
Open Access |
OpenAccess |
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Notes |
; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158540 |
Serial |
5205 |
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