中国物理B ›› 2009, Vol. 18 ›› Issue (7): 3008-3013.doi: 10.1088/1674-1056/18/7/065

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Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface

孙家涛, 杜世萱, 肖文德, 胡昊, 余洋, 李果, 高鸿钧   

  1. Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2008-11-28 修回日期:2008-12-17 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), National Basic Research Program of China (Grant Nos 2006CB806202, 2006CB921305 and 2006CB929103), the Shanghai Supercomputing Center, Chinese Academy of Sciences, and the Supercomputing Center, Chinese Academy of Sciences.

Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface

Sun Jia-Tao(孙家涛), Du Shi-Xuan(杜世萱), Xiao Wen-De(肖文德), Hu Hao(胡昊), Zhang Yu-Yang(张余洋), Li Guo(李果), and Gao Hong-Jun(高鸿钧)†   

  1. Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2008-11-28 Revised:2008-12-17 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10774176), National Basic Research Program of China (Grant Nos 2006CB806202, 2006CB921305 and 2006CB929103), the Shanghai Supercomputing Center, Chinese Academy of Sciences, and the Supercomputing Center, Chinese Academy of Sciences.

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摘要： The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N×N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

Abstract: The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene $N×N$ superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

Key words: first-principles calculations, graphene, strain, electronic structure

中图分类号:  (Nanotubes)

  • 61.46.Fg
73.22.-f (Electronic structure of nanoscale materials and related systems) 62.25.-g (Mechanical properties of nanoscale systems) 73.21.Cd (Superlattices) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 68.47.Pe (Langmuir-Blodgett films on solids; polymers on surfaces; biological molecules on surfaces)