Determination of Pairwise Interaction of Atoms from the Interaction of an Adatom with Graphene

• Published in: Russian journal of inorganic chemistry Vol. 65; no. 9; pp. 1373 - 1377
• Main Authors: Rekhviashvili, S. Sh, Bukhurova, M. M., Sokurov, A. A.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.09.2020; Springer Nature B.V
• Subjects: Adatoms; Algorithms; Chemistry; Chemistry and Materials Science; Density functional theory; Graphene; Inorganic Chemistry; Melting points; Metal carbides; Numerical analysis; Optimization; Parameter identification; Theoretical Inorganic Chemistry; Monte Carlo method; pairwise potentials; interatomic interaction; continuum approximation; graphene
• ISSN: 0036-0236; 1531-8613
• DOI: 10.1134/S0036023620090132

A problem of identification of parameters of the Mie–Lennard-Jones and Morse pairwise interatomic potentials from the interaction of a single metal atom with perfect one-layer graphene has been considered for the first time. Numerical calculations have been performed for different heteroatomic pairs. The potential parameters were calculated from the equilibrium adsorption energy and distances in the adatom–graphene system and the data of numerical calculations performed by the density functional theory method. The Levenberg–Marquardt algorithm was used for optimization. The calculations are consistent with available literature data on melting points of metal carbides and ionic and covalent radii. The results obtained are of significant practical interest since they open up a new opportunity for evaluating the parameters of pairwise potentials. The advantage of the method is that the empirical combining rules are not used to calculate the parameters of potentials.