钯和铂金属在石墨烯表面不同生长机理第一性原理研究

李峰; 肖传云; 阚二军; 陆瑞锋; 邓开明

doi:10.7498/aps.63.176802

摘要

本文采用密度泛函计算方法，研究了钯和铂金属在石墨烯表面不同的生长机理. 几何结构和电子结构分析表明，钯金属的dz2轨道电子通过石墨烯的电子为中介，转移电子至钯金属的dxz+dyz轨道，并保持石墨烯的电子不变. 该电荷转移机理增强了钯金属与石墨烯衬底之间的相互作用，是钯在石墨烯表面生长的主要原因. 反之，铂金属不存在该生长机理，而铂原子的自发团聚是铂金属无法在石墨烯表面生长的另一主要原因.

关键词:

石墨烯 /
钯团簇 /
铂团簇 /
密度泛函

Density functional calculations are used to investigate the mechanism of the distinctly different behaviors of Pd and Pt coating on graphene. Geometric and electronic structural analysis indicates that the electrons on the dz2 orbital of Pd may transfer to the dxz+dyz orbital of Pd by the aid of the up electrons of the graphene. This charge-transfer mechanism enhances the interactions between the Pd coating and the graphene substrate, driving the Pd coating to grow on the graphene, while Pt does not have this behavior. Metal self-assembly hinders Pt atoms to cover the graphene.

Keywords:

作者及机构信息

1.
南京理工大学理学院应用物理系, 南京 210094

基金项目: 国家自然科学基金（批准号：10974096，11004107）和高等学校博士学科点专项科研基金（批准号：20103219110032，20113219110032）资助的课题.

Authors and contacts

1.
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 50875132, 60573172), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant Nos. 20103219110032, 20113219110032).

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施引文献

[1]	Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
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[14]
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