Papers by Author: Chuan Hui Zhang

Abstract: We systematically investigated the structural stability and electronic properties of silicene-like nanotubes by potassium atoms encapsulated using density functional theory. The calculations show that all the structures of KnSi8(n+1) (n=2-12) nanowires are stable, the structural stable is proportional to the lengths of the nanowires. Electronic population analysis shows that K atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to K atoms. Because the peaks of d levels in DOS are contribution from the 3d hybridization levels of K and Si atoms, the magnetic moments derived from the orbitals hybridization. Maybe these kinds of nanowires will play an important role in spintronics and nanoelectronics.

Abstract: We explored a new type EAM potential (CLI-EAM) that the value of atomic electron density and pair potential functions are obtained by Chen’s lattice inversion based on first-principles calculations. This EAM potential is applied to Cu, Ag, Cu and Pt metals successfully and the results of basic properties agreed with the experiments. For the same metal, the cohesive energy of fcc structures are the lower than bcc structures.

Abstract: The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

Abstract: The binding energies, ground state geometries, and electronic properties of the rare earths metal neutral Lu_n (n=2–14) clusters, cations, and anions have been systematically investigated by using DFT. The ground state structures of the clusters with 4 and 11 atoms are found to be magic. We get some different property comparing with La_n cluster [J. Chem. Phys. 120, 5104 (2004)], which belongs to lanthanide. Lu₁₃ cluster is an icosahedral structure with magnetic moment of 1 μ_B, the occupied states of Lu₁₃ are highly degenerated. It has large p-d hybridization, which makes PDOS peaks value below Fermi level moving to the Fermi level.