Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/15946
Title: Density-functional theory study of small Fe, Co, Ni and Pt clusters on graphene
Authors: HARMAN DEV SINGH JOHLL
Keywords: Graphene, metal clusters, density-functional theory
Issue Date: 9-Jun-2009
Source: HARMAN DEV SINGH JOHLL (2009-06-09). Density-functional theory study of small Fe, Co, Ni and Pt clusters on graphene. ScholarBank@NUS Repository.
Abstract: Density-functional theory calculations were carried out to investigate homonuclear and heteronuclear Fe, Co, Ni and Pt clusters adsorbed on graphene. The adsorption site configuration and relative stabilities, and the projected electronic configurations and magnetic moments of these clusters are studied. The most stable dimer and trimer configurations are those where the dimer bond axis and the trimer plane are oriented perpendicular to the graphene plane, and the most stable tetramer configuration is one where three atoms are close to graphene and one is farther away. The total magnetic moments of the adsorbed homo- and hetero-nuclear dimers are similar compared to their respective gaseous states. On the other hand, the total magnetic moments of the adsorbed trimers and tetramers are reduced compared to their respective gaseous states. The projected magnetic moments of adsorbed atoms close to the graphene plane are reduced while those of the atoms farther from graphene are enhanced.
URI: http://scholarbank.nus.edu.sg/handle/10635/15946
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