期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 81, 期 -, 页码 348-352出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2013.08.032
关键词
Density functional theory; Stone-Wales (SW) defect; Transition-metal atoms; Electronic and magnetic properties; Graphene
资金
- National Natural Science Foundation of China [11074176, 10976019]
- Research Fund for the Doctoral Program of Higher Education of China [20100181110080]
The adsorption of transition metal (TM) atoms on graphene monolayer with Stone-Wales ( SW) defects was investigated using the first-principles density functional theory (DFT). The binding energy, geometry, charge transfer, band structure, density of states, and magnetic properties were calculated and analyzed. It was found that the presence of SW defect enhanced the interaction between TM adatoms and graphene and had a strong impact on the corresponding band structure. The partial density of states (PDOS) analysis suggested a strong hybridization of TM-3d orbital and C-2p orbital. These results indicated that the properties of graphene could be strongly modified by introducing Stone-Wales defect and adsorbed 3d transition-metal adatoms. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.
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