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Medium-sized Sin- (n=14-20) clusters: a combined study of photoelectron spectroscopy and DFT calculations
Xue Wu, Xiaoqing Liang, Qiuying Du +8
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures…
Record High Magnetic Anisotropy in Chemically Engineered Iridium Dimer
Xiaoqing Liang, Xue Wu, Jun Hu +2
Exploring giant magnetic anisotropy in small magnetic nanostructures is of both fundamental interest and technological merit for information storage. To prevent spin flipping at ro…
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…
A transferable nonorthogonal tight-binding model of germanium: application to small clusters
Jijun Zhao, Jinlan Wang, Guanghou Wang
We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constan…