Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Argentophillic interactions in argentum chalcogenides : First principles calculations and topological analysis of electron density. / Evarestov, Robert A. ; Panin, Andrej I. ; Tverjanovich, Yuri S. .
в: Journal of Computational Chemistry, Том 42, № 4, 05.02.2021, стр. 242-247.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Argentophillic interactions in argentum chalcogenides
T2 - First principles calculations and topological analysis of electron density
AU - Evarestov, Robert A.
AU - Panin, Andrej I.
AU - Tverjanovich, Yuri S.
N1 - Funding Information: Russian Foundation for Basic Research Funding information Funding Information: The high-performance calculations were made at Computer Center of St Petersburg State University (http://cc.spbu.ru). This study was supported by Russian Foundation for Basic Research; project no. 20-03-00185-A. Funding Information: The high‐performance calculations were made at Computer Center of St Petersburg State University ( http://cc.spbu.ru ). This study was supported by Russian Foundation for Basic Research; project no. 20‐03‐00185‐A.
PY - 2021/2/5
Y1 - 2021/2/5
N2 - The plasticity of Ag2S and Ag2Se 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 Ag2X (X = S, Se) crystals (periodic model) and hypothetical molecules XnAg2n (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 Ag2X (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.
AB - The plasticity of Ag2S and Ag2Se 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 Ag2X (X = S, Se) crystals (periodic model) and hypothetical molecules XnAg2n (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 Ag2X (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.
KW - argentophillic interactions
KW - density functional calculations
KW - electron density topological analysis
KW - molecular model of crystal
UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26451
UR - http://www.scopus.com/inward/record.url?scp=85097137922&partnerID=8YFLogxK
U2 - 10.1002/jcc.26451
DO - 10.1002/jcc.26451
M3 - Article
VL - 42
SP - 242
EP - 247
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 4
ER -
ID: 72081342