• 文献标题:   Dependence of the thermal stability of the interface states of d metals (Cu, Pd, Ti, Ni) and Al with graphene on the character of sorption and diffusion mobility in a contact zone
  • 文献类型:   Editorial Material
  • 作  者:   POLUKHIN VA, KURBANOVA ED
  • 作者关键词:   md modeling, nanocluster, transition metal, graphene, thermodynamic characteristic, band structure
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   11
  • DOI:   10.1134/S0036024415030243
  • 出版年:   2015

▎ 摘  要

A comparative analysis is performed of the results from MD modeling for the thermal evolution of isolated clusters and interface nanosystems from 300 to 4000 K during contact between clusters and island films of d metals and Al taken for comparison with monolayer and bilayer graphene. It is revealed to what degree (in contrast with isolated clusters) the cohesion energy of contact metal-graphene layers, the initial type of their packing (one- or two-sided coating of graphene with metal films), electron band structure, and transfer properties determine the formation of the thermally stable atomic structure of interface systems.