Study of the stable structures of Ga6As6 cluster using FP-LMTO MD method |
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| Institution: | 1. Department of Mechanical, Energy and Management Engineering, University of Calabria, Ponte P. Bucci 46 C, 87036 Rende, CS, Italy;2. University of Messina, Department of Industrial Chemistry and Materials Engineering, Contrada di Dio, Sant’Agata (ME), 98166 Messina, Italy;1. Department of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;2. Beijing Institute of Aerospace Control Devices, Beijing 100039, PR China;1. College of Fisheries and Life Sciences, Shanghai Ocean University, Shanghai 201306, PR China;2. The First Institute of Oceanography, State Oceanic Administration (SOA), Qingdao, Shandong Province 266061, PR China;3. Maine Scientific Research Institute, Shanghai Ocean University, Shanghai 201306, PR China |
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| Abstract: | We have investigated the structures and energies of a Ga6As6 cluster using full-potential linear-muffin-tin-orbital molecular-dynamics calculations. 9 stable structures were obtained for a Ga6As6 cluster, including the structure, a cube with two capped Ga–As pairs considered by Yi (Chem. Phys. Lett. 325 (2000) 269), who used the Car–Parrinello method based on the pseudopotential method and the local density functional formalism. However, the ground state we obtained is a distorted structure of a bicapped pentaprism, the energy of which is lower than that of Yi. Furthermore, we found the structure a1 presented semiconductor-like properties through the calculation of the density of states. |
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