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Electron Localizability for Hexagonal Element Structures

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Baranov,  A. I.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout,  M.
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-2736-C
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.