Closed-Shell Interaction in the Tetranuclear Cluster As4 in Cu6Hg3As4S12 Crystal Full article
Journal |
Journal of Molecular Structure
ISSN: 0022-2860 |
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Output data | Year: 2009, Volume: 907, Number: 1-3, Pages: 62-65 Pages count : 4 DOI: 10.1016/j.theochem.2009.04.024 | ||||||
Tags | AIM, Aktashite, Closed-shell interactions, Cluster As4, ELF | ||||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 08-03-00826 |
2 | Russian Foundation for Basic Research | 08-05-00087 |
Abstract:
Density functional theory (DFT) and ELF and AIM methods were used to study closed-shell interactions between As3+ ions in the tetrahedral cluster As4 in the aktashite mineral Cu6Hg3As4S12. The vibronic interaction in [AsS3]3− molecular ions is shown to be responsible for the pyramidal structure and for the transition of As3+ lone-pair 4s2 to the mixed state 4s4p. The stability of As4 cluster may be associated with the overlap of the mixed-state wave-functions.
Cite:
Gabuda S.
, Kozlova S.
, Rizhikov M.
, Borisov S.
Closed-Shell Interaction in the Tetranuclear Cluster As4 in Cu6Hg3As4S12 Crystal
Journal of Molecular Structure. 2009. V.907. N1-3. P.62-65. DOI: 10.1016/j.theochem.2009.04.024 WOS Scopus РИНЦ
Closed-Shell Interaction in the Tetranuclear Cluster As4 in Cu6Hg3As4S12 Crystal
Journal of Molecular Structure. 2009. V.907. N1-3. P.62-65. DOI: 10.1016/j.theochem.2009.04.024 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 28, 2009 |
Accepted: | Apr 17, 2009 |
Published online: | May 4, 2009 |
Published print: | Aug 15, 2009 |
Identifiers:
Web of science | WOS:000268042900011 |
Scopus | 2-s2.0-67349255291 |
Elibrary | 41742896 |
Chemical Abstracts | 2009:747813 |
Chemical Abstracts (print) | 152:576964 |
OpenAlex | W1993838261 |