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Density functional theory study on Ni-doped MgnNi (n=1-7) clusters |
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| Authors: | Chen Xue-Feng Zhang Yan Qi Kai-Tian Li Bing Zhu Zheng-He and Sheng Yong |
| Institution: | College of Material Science and Engineering, Sichuan University, Chengdu 610065, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
| Abstract: | The possible geometrical and the electronic structures of small MgnNi (n=1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set. The binding energy, the energy gap, the electron affinity, the dissociation energy and the second difference in energy are calculated and discussed. The properties of MgnNi clusters are also discussed when the number of Mg atom increases. |
| Keywords: | density functional theory magnesium nickel clusters structure of ground state |
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