화학공학소재연구정보센터
Chemical Physics Letters, Vol.420, No.4-6, 382-386, 2006
Density-functional calculations of icosahedral M-13 (M = Pt and Au) clusters on graphene sheets and flakes
Density-functional calculations were done to examine the interface between graphene and a Pt-13 or Au-13 cluster. Introducing a carbon vacancy into a graphene sheet enhanced the interaction between graphene and the metal clusters. Five- or seven-member rings introduced into the graphene also increased the stability of the interface. The CO and H chemisorption energies on the metal clusters on graphene were calculated to clarify support-dependent reactivity. (c) 2006 Elsevier B.V. All rights reserved.