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Domain-averaged Fermi-hole Analysis for Solids
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SYSNO ASEP 0389634 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Domain-averaged Fermi-hole Analysis for Solids Author(s) Baranov, A. (DE)
Ponec, Robert (UCHP-M) RID, ORCID, SAI
Kohout, M. (DE)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 137, č. 21 (2012), s. 214109Number of pages 12 s. Language eng - English Country US - United States Keywords bonding in solids ; domain averaged fermi hole ; natural orbitals Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/0118 GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000312252900009 DOI 10.1063/1.4768920 Annotation The domain-averaged Fermi hole (DAFH) orbitals provide highly visual representation of bonding in terms of orbital-like functions with attributed occupation numbers. It was successfully applied on many molecular systems including those with non-trivial bonding patterns. This article reports for the first time the extension of the DAFH analysis to the realm of extended periodic systems. Simple analytical model of DAFH orbital for single-band solids is introduced which allows to rationalize typical features that DAFH orbitals for extended systems may possess. In particular, a connection between Wannier and DAFH orbitals has been analyzed. The analysis of DAFH orbitals on the basis of DFT calculations is applied to hydrogen lattices of different dimensions as well as to the solids diamond, graphite, Na, Cu and NaCl. In case of hydrogen lattices, remarkable similarity is found between the DAFH orbitals evaluated with both the analytical approach and DFT. In case of the selected ionic and covalent solids the DAFH orbitals deliver bonding descriptions, which are compatible with classical orbital interpretation. For metals the DAFH analysis shows essential multicenter nature of bonding. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2013
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