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Electron localizability for hexagonal element structures
Author(s) -
Baranov A. I.,
Kohout M.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20985
Subject(s) - hexagonal crystal system , electron , element (criminal law) , topology (electrical circuits) , bifurcation , physics , materials science , statistical physics , condensed matter physics , mathematics , crystallography , chemistry , combinatorics , quantum mechanics , nonlinear system , political science , law
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. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008