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Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Virginia Commonwealth University
AUGMENTED-WAVE METHOD; METHANOL FUEL-CELLS; CATALYTIC-ACTIVITY; CARBON NANOTUBES; MAGNETIC-PROPERTIES; DEFECTIVE GRAPHENE; NANOPARTICLES; OXIDATION; NANOFIBERS; SURFACE
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Full-Text Articles in Physical Sciences and Mathematics
First-Principles Studies On Graphene-Supported Transition Metal Clusters, Sanjubala Sahoo, Markus E. Gruner, Shiv N. Khanna, Peter Entel
First-Principles Studies On Graphene-Supported Transition Metal Clusters, Sanjubala Sahoo, Markus E. Gruner, Shiv N. Khanna, Peter Entel
Physics Publications
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 …