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2019, 68(5): 053601.
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Liu Xiu-Ying, Li Xiao-Feng, Yu Jing-Xin, Li Xiao-Dong. Density functional theory study of hydrogen spillover mechanism on Pd doped covalent organic frameworks COF-108. Acta Physica Sinica,
2016, 65(15): 157302.
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Qi Peng-Tang, Chen Hong-Shan. Hydrogen storage properties of Li-decorated C24 clusters. Acta Physica Sinica,
2015, 64(23): 238102.
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Yang Zhen-Qing, Bai Xiao-Hui, Shao Chang-Jin. Density functional theory studies of (TiO2)12 quantum ring and its electronic properties when doped with transition metal compounds. Acta Physica Sinica,
2015, 64(7): 077102.
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Dai Guang-Zhen, Jiang Xian-Wei, Xu Tai-Long, Liu Qi, Chen Jun-Ning, Dai Yue-Hua. Effect of oxygen vacancy on lattice and electronic properties of HfO2 by means of density function theory study. Acta Physica Sinica,
2015, 64(3): 033101.
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Zhang Feng-Chun, Li Chun-Fu, Zhang Cong-Lei, Ran Zeng-Ling. Surface absorptions of H2S, HS and S on Fe(111) investigated by density functional theory. Acta Physica Sinica,
2014, 63(12): 127101.
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Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin. Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica,
2014, 63(16): 163601.
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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.
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Zhang Bei, Bao An, Chen Chu, Zhang Jun. Density-functional theory study of ConCm (n=15, m=1,2) clusters. Acta Physica Sinica,
2012, 61(15): 153601.
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Zhang Hui, Xiao Ming-Zhu, Zhang Guo-Ying, Lu Guang-Xia, Zhu Sheng-Long. Interpretation of dehydrogenation ability of high-density hydrogen storage materials by density functional theory. Acta Physica Sinica,
2011, 60(2): 026103.
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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.
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Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Zheng Xin, Fang Yu-Chao, Gao Tao. First-pricinples design on atomic scale for new lightweight hydrogen storage materials. Acta Physica Sinica,
2009, 58(7): 4853-4861.
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Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Pang Li-Juan, Zheng Xin, Gao Tao. The first-principles study on the elasticity of V-based solid solution hydrogen storage materials. Acta Physica Sinica,
2009, 58(10): 7044-7049.
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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.
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Lin Feng, Zheng Fa-Wei, Ouyang Fang-Ping. A density functional theory study on water adsorption on TiO2-terminated SrTiO3（001） surface. Acta Physica Sinica,
2009, 58(13): 193-S198.
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long. Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica,
2008, 57(10): 6265-6270.
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Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian. Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n＝2—10) clusters. Acta Physica Sinica,
2008, 57(8): 4857-4865.
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun. Density functional theory study of ［Mg(NH2)2］n(n=1—5) clusters. Acta Physica Sinica,
2008, 57(8): 4866-4874.
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Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica,
2006, 55(1): 171-178.
doi: 10.7498/aps.55.171
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