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Abstract-The energy, mechanical, and transport properties of nickel films on a single layer graphene sheet in the temperature range 300 K ≤ T ≤ 3300 K have been investigated using the molecular dynamics method. The stresses generated in the plane of the metallic film are significantly enhanced upon deposition of another nickel film on the reverse side of the graphene sheet. In this case, the self diffusion coefficient in the film plane above 1800 K, in contrast, decreases. An appreciable temperature elongation per unit length of the film also occurs above 1800 K and dominates in the "zigzag" direction of the graphene sheet. The vibrational spec tra of the nickel films on single layer graphene for horizontal and vertical displacements of the Ni atoms have very different shapes.

The physicochemical properties of 73-atom silicon nanoparticles that have a crystal structure, a random atomic packing, and a packing formed by inserting a 13-atom icosahedron into a 60-atom fullerene are investigated using the molecular dynamics method. Analysis of the behavior of the internal energy, the radial distribution function, the distribution of bond angles, and the specific heat at a constant pressure C p in the temperature range 10-1710 K indicates that a crystalline nanoparticle undergoes melting at a temperature of 710 K and that the structural transformations occurring in particles with an irregular atomic packing exhibit specific features. It is demonstrated that the temperature dependence of the self-diffusion coefficient follows a linear behavior. Local deviations from the linear behavior are most pronounced for the crystalline nanoparticle.

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Abstract-The structural, kinetic, and mechanical properties of a copper film deposited on single layer and two layer graphenes have been studied in a molecular dynamics model in the temperature range 300 K ≤ T ≤ 3300 K. The film sizes are reduced in the "zigzag" direction more slowly than in the "armchair" direction. The differences have been found to appear in the behavior of copper atoms on single layer and two layer graphenes with increasing temperature. Copper atoms on the two layer graphene have higher horizontal mobility over entire temperature range. However, Cu atoms on the single layer graphene become more mobile in the vertical direction beginning from a temperature of ~1500 K. The stress tensor components of the copper film characterizing the action of forces on the horizontal areas have a sharp extremum at T = 1800 K in the case of the single layer graphene and are characterized by quite smooth behavior in the case of the two layer graphene.

ContentsRussian Chemical Reviews 84 (5) 498 ± 539 (2015) # 2015 Russian Academy of Sciences and Turpion Ltd V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) 499 { Structure designations: Ih is icosahedral, fcc is face-centred cubic, hcp is hexagonal close-packed, bcc is body-centred cubic, pc is primitive cubic; sph is sphalerite type. V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015) V A Polukhin, N A Vatolin Russ. Chem. Rev. 84 (5) 498 ± 539 (2015)

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Molecular dynamics method using the tight-binding potential to carry out simulation of ultrafast heating of the synthesized particles from the gas phase to a temperature T = 600 K and T = 900 K, at which the particles were kept about 10 ns. As a result of the simulation revealed that the method of ultrafast heating the particles to high temperatures virtually eliminates the possibility of a clusters of defective education, but as a result of the heat treatment, the some of investigated particles can disconnect (burst) into smaller clusters.