Simulation of the Diffusion of Copper Atom on Graphene by Molecular Dynamics

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The results of studying the effect of geometric and thermodynamic parameters of thermal evaporation and copper deposition on graphene lying on the Cu(111) surface on the adsorption of copper atoms, as well as their surface diffusion, are presented. The simulation was carried out by classical molecular dynamics using chains of Nose–Hoover thermostats. Interatomic interactions were determined by the Tersoff–Brenner, Rosato–Gillop–Legrand, and modified Morse potentials. A simple criterion for the thermalization of adatoms on graphene lying on a Cu(111) surface was formulated and tested. The average length and mean time of free path of a copper atom before and after thermalization at low (7 K) and room temperatures were studied for two evaporation temperatures. The probability of adsorption of a copper atom was found. The distributions along the directions of motion of adatoms during equilibrium diffusion were constructed. The distributions of the free path length and time were shown to have an exponential form. The influence of the Cu(111) substrate on the diffusion of the Cu atom on graphene was studied. The results obtained can be used to simulate the growth of copper nanoclusters on graphene by the kinetic Monte Carlo method.

作者简介

S. Khudyakov

Lomonosov Moscow State University

编辑信件的主要联系方式.
Email: serhmsu@gmail.com
俄罗斯联邦, Moscow

S. Kolesnikov

Lomonosov Moscow State University

Email: serhmsu@gmail.com
俄罗斯联邦, Moscow

A. Saletsky

Lomonosov Moscow State University

Email: serhmsu@gmail.com
俄罗斯联邦, Moscow

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2. Fig. 1. Trajectory of copper atom on graphene on Cu(111) surface after thermalization, molecular dynamics simulation time tsim = 1 ns, number of steps Nsim = 500000

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3. Fig. 2. Dependence of the mean free path length of the copper atom before thermalization L1 on the polar angle of incidence θ and its approximation L1(θ) = -22.19θ3 + 53.84θ2 - 9.17θ + 7. 48 (a); dependence of the adsorption probability on θ (approximation Radsorb(θ) = 1.1θ2 - 3.2θ + 0.94) (b); angle distribution φ of the mean free path length of the copper atom after thermalization L (1) and approximation L = cos(6φ + π) + 4.7, θ = 80° (2) (c). In all cases, Tgr = 300 K, Tisp = 1400 K. In the formulas for approximation, the angles φ, θ are expressed in radians

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4. Fig. 3. Dependence of the mean free path length of the copper atom before thermalization L1 on the angle φ in the presence or absence of the substrate at Tgr = 7 K, Tisp = 1400 K (a), at Tgr = 300 K, Tisp = 1400 K (b); dependence of the adsorption probability on the angle φ in the presence or absence of the substrate at Tgr = 300 K, Tisp = 1400 K (c). Polar angle of incidence θ = 80°

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