Abstract

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.

中文翻译：

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从原子与石墨烯的相互作用确定原子的成对相互作用

摘要

首次考虑了通过单个金属原子与完美的单层石墨烯的相互作用来确定米-伦纳德-琼斯参数和摩尔斯成对原子间电势的参数的问题。已经对不同的杂原子对进行了数值计算。势能参数是根据吸附原子和石墨烯系统中的平衡吸附能和距离以及通过密度泛函理论方法进行的数值计算得出的。Levenberg-Marquardt算法用于优化。该计算与关于金属碳化物的熔点以及离子和共价半径的现有文献数据一致。获得的结果具有重大的实际意义，因为它们为评估成对电位的参数提供了新的机会。