Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
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, Co-13 is absorbed relatively more strongly on pristine and defective graphene as compared to Fe-13 and Ni-13 clusters. The adsorbed clusters show reduced magnetic moment compared to the free clusters.
Sahoo, S., Gruner, M. E., & Khanna, S. N., et al. First-principles studies on graphene-supported transition metal clusters. The Journal of Chemical Physics, 141, 074707 (2014). Copyright © 2014 AIP Publishing LLC.
Is Part Of
VCU Physics Publications