5 papers
The electronic properties of graphene on metal modified SiO2 substrate
L. Shen, F. Jiang, M. Xiao +4
Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of bind…
Molecular dynamic of selectivity and permeation based on deformed carbon nanotube
Xu Kui, Wang Qing-Song, Tan Bin +3
Extensive molecular dynamics simulations of water permeation and ion selectivity of the single-walled carbon nanotubes with the radial deformation are presented . The simulated res…
First-principles study on the Li storage performance of silicon clusters and graphene composite structure
Wu Jiangbin, Qian Yao, Guo Xiaojie +3
This paper focuses on the performance of the storage of Li and the stability of the hybrid structure of different lattice planes of the silicon clusters and graphene by the first-p…
Nitrogen-induced Local Spin Polarization in Graphene on Cobalt
Zhongping Chen, Ling Miao, Xiangshui Miao
By means of first principles calculations we demonstrate an effective method to tailor the local spin configuration of graphene on Co(0001) surface through nitrogen doping. Two dif…
Half-Metallicity of Wurtzite NiO and ZnO/NiO (0001) Interface: First Principles Simulation
Z. P. Chen, L. Miao, X. S. Miao
First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interfac…