First-principles studies on graphene-supported transition metal clusters

Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM13 (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 de...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-08, Vol.141 (7), p.074707-074707
Main Authors: Sahoo, Sanjubala, Gruner, Markus E, Khanna, Shiv N, Entel, Peter
Format: Article
Language:English
Subjects:
COMPARATIVE EVALUATIONS
Coordination compounds
DEFECTS
DENSITY FUNCTIONAL METHOD
DEPOSITS
ELECTRONIC STRUCTURE
First principles
Flakes (defects)
GRAPHENE
Icosahedral phase
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
Magnetism
Metal clusters
NANOSCIENCE AND NANOTECHNOLOGY
Nickel
Ring structures
Structural stability
SUBSTRATES
TRANSITION ELEMENTS
Transition metal compounds
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Summary:Theoretical studies on the structure, stability, and magnetic properties of icosahedral TM13 (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 TM13 clusters, Co13 is absorbed relatively more strongly on pristine and defective graphene as compared to Fe13 and Ni13 clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4893328