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 AgAg 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 AgAg metallophilic bonds.

AB - The plasticity of Ag2S and Ag2Se crystals important for applications is associated mainly with AgAg 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 AgAg 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 -