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Zhang Feng-Chun, Li Chun-Fu, Wen Ping, Luo Qiang, Ran Zeng-Ling. First principles investigation of interaction between interstitial hydrogen atom and Fe metal. Acta Physica Sinica,
2014, 63(22): 227101.
doi: 10.7498/aps.63.227101
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Xu Guo-Liang, Zhang Lin, Lu Zhan-Sheng, Liu Pei, Liu Yu-Fang. Electric field effects on the excited properties of Si2N2 molecule with special configuration：a density-functional study. Acta Physica Sinica,
2014, 63(10): 103101.
doi: 10.7498/aps.63.103101
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Song Jian, Li Feng, Deng Kai-Ming, Xiao Chuan-Yun, Kan Er-Jun, Lu Rui-Feng, Wu Hai-Ping. Density functional study on the stability and electronic structure of single layer Si6H4Ph2. Acta Physica Sinica,
2012, 61(24): 246801.
doi: 10.7498/aps.61.246801
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Chen Xuan, Yuan Yong-Bo, Deng Kai-Ming, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun. Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30). Acta Physica Sinica,
2012, 61(8): 083601.
doi: 10.7498/aps.61.083601
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Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming. Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica,
2012, 61(10): 106101.
doi: 10.7498/aps.61.106101
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Chen Xue-Feng, Qi Kai-Tian, Li Bing, Sheng Yong, Zhang Yan, Yang Chuan-Lu. Density functional theory study of silica clusters (SiO2)n-(n≤7). Acta Physica Sinica,
2010, 59(7): 4598-4601.
doi: 10.7498/aps.59.4598
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Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu. Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica,
2010, 59(11): 7830-7837.
doi: 10.7498/aps.59.7830
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Lu Qi-Liang, Luo Qi-Quan, Chen Li-Li. Density functional theory study of hydrogen adsorption on C@Al12 cluster. Acta Physica Sinica,
2010, 59(1): 234-238.
doi: 10.7498/aps.59.234
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Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming. Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica,
2010, 59(3): 1707-1711.
doi: 10.7498/aps.59.1707
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Meng Da-Qiao, Luo Wen-Hua, Li Gan, Chen Hu-Chi. Density functional study of CO2 adsorption on Pu(100) surface. Acta Physica Sinica,
2009, 58(12): 8224-8229.
doi: 10.7498/aps.58.8224
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Yang Jian, Wang Ni-Ying, Zhu Dong-Jiu, Chen Xuan, Deng Kai-Ming, Xiao Chuan-Yun. Density functional calculation of the geometric and magnetic properties of MPb10（M=Ti，V，Cr，Cu，Pd） clusters. Acta Physica Sinica,
2009, 58(5): 3112-3117.
doi: 10.7498/aps.58.3112
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Cao Qing-Song, Deng Kai-Ming, Chen Xuan, Tang Chun-Mei, Huang De-Cai. Density functional study on the geometric and electronic properties of MC20F20 （M=Li, Na, Be, Mg）. Acta Physica Sinica,
2009, 58(3): 1863-1869.
doi: 10.7498/aps.58.1863
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Tang Chun-Mei, Zhu Wei-Hua, Deng Kai-Ming. Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. Acta Physica Sinica,
2009, 58(7): 4567-4572.
doi: 10.7498/aps.58.4567
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Tang Chun-Mei, Chen Xuan, Deng Kai-Ming, Hu Feng-Lan, Huang De-Cai, Xia Hai-Yan. The evolution of the structure and electronic properties of the fullerene derivatives C60（CF3）n(n=2, 4, 6, 10): A density functional calculation. Acta Physica Sinica,
2009, 58(4): 2675-2679.
doi: 10.7498/aps.58.2675
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Ge Gui-Xian, Luo You-Hua. Density functional theory study of the structure and electronic properties of MgnOn(n=2—8) clusters. Acta Physica Sinica,
2008, 57(8): 4851-4856.
doi: 10.7498/aps.57.4851
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Lei Xue-Ling, Zhu Heng-Jiang, Ge Gui-Xian, Wang Xian-Ming, Luo You-Hua. Structures and magnetism of BnNi(n=6—12) clusters from density-functional theory. Acta Physica Sinica,
2008, 57(9): 5491-5499.
doi: 10.7498/aps.57.5491
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Jiao Yu-Qiu, Zhao Kun, Lu Gui-Wu. Density functional theory studies on spectral properties of H3PAuPh and (H3PAu)2(1,4-C6H4)2. Acta Physica Sinica,
2008, 57(3): 1592-1598.
doi: 10.7498/aps.57.1592
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Bai Yu-Jie, Fu Shi-You, Deng Kai-Ming, Tang Chun-Mei, Chen Xuan, Tan Wei-Shi, Liu Yu-Zhen, Huang De-Cai. Density functional calculations on the geometric and electronic structures of the endohedral fullerene H2＠C60 and its dimmer. Acta Physica Sinica,
2008, 57(6): 3684-3689.
doi: 10.7498/aps.57.3684
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Mao Hua-Ping, Wang Hong-Yan, Zhu Zheng-He, Tang Yong-Jian. Geometry and electronic properties of bimetallic AunY(n=1—9) clusters. Acta Physica Sinica,
2006, 55(9): 4542-4547.
doi: 10.7498/aps.55.4542
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Gao Guo-Qiang, Chen Bo, Huang Zheng, Zhang Xiu-Lan, Sun Guang-Ai, Huang Hua-Shan, Yu Cong. Theoretical study of stabilization effect of the substituted atom and magnetism of intermetallic compounds YFe11Ti. Acta Physica Sinica,
2006, 55(11): 6036-6041.
doi: 10.7498/aps.55.6036
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