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Title: First-principles studies on graphene-supported transition metal clusters

Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM{sub 13} (TM = Fe, Co, Ni) clusters, deposited on pristine (defect free) and defective graphene sheet as well as graphene flakes, have been carried out within a gradient corrected density functional framework. The defects considered in our study include a carbon vacancy for the graphene sheet and a five-membered and a seven-membered ring structures for graphene flakes (finite graphene chunks). It is observed that the presence of defect in the substrate has a profound influence on the electronic structure and magnetic properties of graphene-transition metal complexes, thereby increasing the binding strength of the TM cluster on to the graphene substrate. Among TM{sub 13} clusters, Co{sub 13} is absorbed relatively more strongly on pristine and defective graphene as compared to Fe{sub 13} and Ni{sub 13} clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.
Authors:
;  [1] ; ;  [2]
  1. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States)
  2. Faculty of Physics and Center for Nanointegration (CENIDE), University of Duisburg-Essen, 47048 Duisburg (Germany)
Publication Date:
OSTI Identifier:
22419809
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; COMPARATIVE EVALUATIONS; DEFECTS; DENSITY FUNCTIONAL METHOD; DEPOSITS; ELECTRONIC STRUCTURE; GRAPHENE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; SUBSTRATES; TRANSITION ELEMENTS