First-principles studies on graphene-supported transition metal clusters

• 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
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.4893328

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.