First-principles studies on graphene-supported transition metal clusters

被引:44
|
作者
Sahoo, Sanjubala [1 ]
Gruner, Markus E. [2 ,3 ]
Khanna, Shiv N. [1 ]
Entel, Peter [2 ,3 ]
机构
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
[2] Univ Duisburg Essen, Fac Phys, D-47048 Duisburg, Germany
[3] Univ Duisburg Essen, Ctr Nanointegrat CENIDE, D-47048 Duisburg, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 07期
关键词
AUGMENTED-WAVE METHOD; METHANOL FUEL-CELLS; CATALYTIC-ACTIVITY; CARBON NANOTUBES; MAGNETIC-PROPERTIES; DEFECTIVE GRAPHENE; NANOPARTICLES; OXIDATION; NANOFIBERS; SURFACE;
D O I
10.1063/1.4893328
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 2014 AIP Publishing LLC.
引用
收藏
页数:9
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