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Novel structures of Co-Cu bimetallic clusters and their magnetic properties
Jinlan Wang, Guanghou Wang, Xiaoshuang Chen +2
The structural and magnetic properties of CoCu () clusters are investigated with a genetic algorithm and a -band model Hamiltonian in the unrestri…
Polarizabilities of germanium clusters
Jinlan Wang, Mingli Yang, Guanghou Wang +1
Polarizabilities of Ge clusters with 2 to 25 atoms are calculated using coupled-perturbation Hartree-Fock (CPHF) and finite field (FF) method within density functional theory.…
Density functional study of Au (n=2-20) clusters: lowest-energy structures and electronic properties
Jinlan Wang, Guanghou Wang, Jijun Zhao
We have investigated the lowest-energy structures and electronic properties of the Au(n=2-20) clusters based on density functional theory (DFT) with local density approximation…
Work functions of pristine and alkali-metal intercalated carbon nanotubes and bundles
Jijun Zhao, Jie Han, Jian Ping Lu
The work functions (WF) of single-walled carbon nanotubes and bundles are studied using first principles methods. For individual metallic tubes, the WF is independent of the chiral…
Gas molecule adsorption in carbon nanotubes and nanotube bundles
Jijun Zhao, Alper Buldum, Jie Han +1
We studied various gas molecules (NO, O, NH, N, CO, CH, HO, H, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles meth…
Pressure-induced metallization in solid boron
Jijun Zhao, Jian Ping Lu
Different phases of solid boron under high pressure are studied by first principles calculations. The -B structure is found to be stable up to 270 GPa. Its semiconductor…