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.
Received: 28 November 2008
Revised: 17 December 2008
Accepted manuscript online:
(Langmuir-Blodgett films on solids; polymers on surfaces; biological molecules on surfaces)
Fund: 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.
Cite this article:
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) Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface 2009 Chin. Phys. B 18 3008
[1]
Strain compensated type II superlattices grown by molecular beam epitaxy Chao Ning(宁超), Tian Yu(于天), Rui-Xuan Sun(孙瑞轩), Shu-Man Liu(刘舒曼), Xiao-Ling Ye(叶小玲), Ning Zhuo(卓宁), Li-Jun Wang(王利军), Jun-Qi Liu(刘俊岐), Jin-Chuan Zhang(张锦川), Shen-Qiang Zhai(翟慎强), and Feng-Qi Liu(刘峰奇). Chin. Phys. B, 2023, 32(4): 046802.
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
