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Absent Diamond‐to‐ β ‐ Sn Phase Transition for Carbon: Quantum Chemical Topology Approach
Author(s) -
Matthies Olga,
Grin Yuri,
Kohout Miroslav
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700828
Subject(s) - topology (electrical circuits) , diamond , quantum chemical , delocalized electron , electron density , electron , chemical bond , electron delocalization , carbon fibers , phase transition , materials science , chemical physics , chemistry , condensed matter physics , physics , molecule , quantum mechanics , mathematics , organic chemistry , combinatorics , composite number , composite material
Several quantum chemical topology indicators (bond paths, electron density values at bond critical points, delocalization indices, interaction energies, electron localizability indicator) are used to describe the change in the bonding situation during the pressure‐induced cd → β ‐ Sn phase transition for the group IV elements C, Si, Ge and Sn. To understand the absence of the cd → β ‐ Sn transition for carbon, we utilize the criteria of structural stability based on the electron density and electron localizability indicator.