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  Electron Localizability for Hexagonal Element Structures

Baranov, A. I., & Kohout, M. (2008). Electron Localizability for Hexagonal Element Structures. Journal of Computational Chemistry, 29, 2161-2171. doi:10.1002/jcc.20985.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-2736-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-BA16-A
Genre: Journal Article

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 Creators:
Baranov, A. I.1, Author              
Kohout, M.2, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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Free keywords: electron localizability; hexagonal elements; basin population; FPLO calculation
 Abstract: For 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. (C) 2008 Wiley Periodicals Inc.

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Language(s): eng - English
 Dates: 2008-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 378230
ISI: 000258764600012
DOI: 10.1002/jcc.20985
 Degree: -

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Title: Journal of Computational Chemistry
Source Genre: Journal
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Pages: - Volume / Issue: 29 Sequence Number: - Start / End Page: 2161 - 2171 Identifier: ISSN: 0192-8651