Theoretical Investigation on the Interaction of Subnano Platinum Clusters with Pristine or Vacancy G

• 作 者: QiQiaofang;LiuHuiling;HuangXuri;
• 机 构: State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,J
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　The interaction between subnano platinum clusters which composed of 4-27 atoms and pristine graphene(PG)or monovacancy graphene(VG)has been investigated using the methods of density functional theory(DFT).According to the similar structures of Ptn clusters and eliminating the disruption of different adsorption styles,the subnano platinum clusters all interacted with the substrates through one platinum atom.The calculation results shown that the adsorptions energies of Ptn adsorb on VG are increased significantly compared with those adsorb on PG; meanwhile,the larger size of Ptn means more markedly such effect.The results have been further demonstrated by the partial density of states(PDOS),Mulliken charge population analysis and charge density difference of the interfacial Pt and C atoms.The analyses results indicate that the sizes of Pt clusters have different effects on the interfacial interaction.