Electronic and magnetic properties of transition-metal atoms absorbed on Stone-Wales defected graphene sheet: A theory study

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• 作者：Qingxiao Zhou ; Yongjian Tang ; Chaoyang Wang ; Zhibing Fu ; Hong Zhang
• 关键词：Density functional theory ; Stone&ndash ; Wales (SW) defect ; Transition-metal atoms ; Electronic and magnetic properties ; Graphene
• 刊名：Computational Materials Science
• 出版年：January, 2014
• 年：2014
• 卷：81
• 期：Complete
• 页码：348-352
• 全文大小：1494 K

文摘

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.