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Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density
Author(s) -
Evarestov Robert A.,
Panin Andrej I.,
Tverjanovich Yuri S.
Publication year - 2021
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.26451
Subject(s) - electron density , van der waals force , atoms in molecules , density functional theory , molecule , chemistry , crystallography , electron , computational chemistry , physics , quantum mechanics
The plasticity of Ag 2 S and Ag 2 Se crystals important for applications is associated mainly with AgAg metallophilic bonds, which are related to van der Waals interactions and therefore are not directed. This is demonstrated by the first principles DFT M06 LCAO calculations of Ag 2 X (X = S, Se) crystals (periodic model) and hypothetical molecules X n Ag 2 n (X = S, Se; n = 1, 2, 4) in gas phase (molecular model). A topological analysis of the calculated electron density, was performed both for periodic and molecular models of Ag 2 X (X = S, Se). It was found that Ag–Ag interatomic distances are close in periodic and molecular models. The numerical values of electron density, its Laplacian, kinetic, and potential energy densities are also close in both models and confirm the existence of AgAg metallophilic bonds.