Electron localizability for hexagonal element structures

descriptionPublicationkeyboard_double_arrow_right Article 23 Apr 2008 English Publisher:WileyJournal:Journal of Computational Chemistry, volume 29, pages 2,161-2,171 (issn: 0192-8651, eissn: 1096-987X,

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Authors: Alexey I. Baranov; Miroslav Kohout;

doi: 10.1002/jcc.20985

pmid: 18432614

handle: 11858/00-001M-0000-0015-2736-C

Electron localizability for hexagonal element structures

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Abstract

AbstractFor 21 elements crystallizing in hexagonal structure density functional calculations were performed. The topology of the electron localizability indicator (ELI) allows classifying the elements as appertaining to one of six patterns. The bifurcation diagrams as well as the electron populations in ELI basins for each pattern are discussed. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008

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