61 citations · 183 across the 12 of their papers we have counts for
5 papers · 1 filter
The stability of graphene based Möbius strip with vacancy at high temperature
Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng +2
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in Möbius strip…
Modulation of the thermodynamic, kinetic and magnetic properties of the hydrogen monomer on graphene by charge doping
Liang Feng Huang, Mei Yan Ni, Guo Ren Zhang +4
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the…
The thermodynamic and kinetic properties of hydrogen dimers on graphene
Liang Feng Huang, Mei Yan Ni, Yong Gang li +4
The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with…
Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
L. F. Huang, M. Y. Ni, X. H. Zheng +3
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers…
Organometallic Wires Constructed from Transitional Metals and Anthracene: A Theoretical Study
Xianlong Wang, Xiaohong Zheng, Zhi Zeng
The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles cal…