A computer study of the Raman spectra of the (GaN)129, (SiO2)86, and (GaN)54(SiO2)50 nanoparticles

Галашев, А. Е.

doi:10.1134/s1990793112050041

Cited by 2 publications

(1 citation statement)

References 26 publications

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“…The representations of the interactions in graphene were based on the use of the Tersoff potential [8,9]. This potential was success fully tested on many single and multicomponent sys tems with covalent chemical bonding [10,11]. How ever, the transition to the simulation of two dimen sional systems (for example, graphene) with covalent bonding revealed some difficulties in using this poten tial.…”

Section: Computer Modelmentioning

confidence: 99%

Computer simulation of thin nickel films on single-layer graphene

Галашев

Полухин

2013

Phys. Solid State

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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.

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