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Wang Xue-Bing, Tang Chun-Mei, Xie Zi-Han, Yu Rui, Yan Jie, Jiang Cheng-Le. Theoretical research of toxic gases adsorbed by Mo-doped two-dimensional VS2 structure. Acta Physica Sinica,
2024, 73(1): 013101.
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Zhang Chao-Jiang, Xu Hong-Guang, Xu Xi-Ling, Zheng Wei-Jun. Electronic structures, chemical bonds, and stabilities of ${\rm{Ta}}_4{\rm{C}}_n^{-/0} $ (n = 0–4) clusters: Anion photoelectron spectroscopy and theoretical calculations. Acta Physica Sinica,
2021, 70(2): 023601.
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Li Ya-Sha, Sun Lin-Xiang, Zhou Xiao, Chen Kai, Wang Hui-Yao. Structure and excitation characteristics of C5F10O under external electric field based on density functional theory. Acta Physica Sinica,
2020, 69(1): 013101.
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Li Ya-Sha, Xie Yun-Long, Huang Tai-Huan, Xu Cheng, Liu Guo-Cheng. Molecular structure and properties of salt cross-linked polyethylene under external electric field based on density functional theory. Acta Physica Sinica,
2018, 67(18): 183101.
doi: 10.7498/aps.67.20180808
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Jiang Yuan-Qi, Peng Ping. Electronic structures of stable Cu-centered Cu-Zr icosahedral clusters studied by density functional theory. Acta Physica Sinica,
2018, 67(13): 132101.
doi: 10.7498/aps.67.20180296
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Sun Jian-Ping, Zhou Ke-Liang, Liang Xiao-Dong. Density functional study on the adsorption characteristics of O, O2, OH, and OOH of B-, P-doped, and B, P codoped graphenes. Acta Physica Sinica,
2016, 65(1): 018201.
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Sun Jian-Ping, Miao Ying-Meng, Cao Xiang-Chun. Density functional theory studies of O2 and CO adsorption on the graphene doped with Pd. Acta Physica Sinica,
2013, 62(3): 036301.
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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 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.
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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.
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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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Qi Kai-Tian, Yang Chuan-Lu, Li Bing, Zhang Yan, Sheng Yong. Density functional theory study on TinLa（n=1—7） clusters. Acta Physica Sinica,
2009, 58(10): 6956-6961.
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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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Jiang Yan-Ling, Fu Shi-You, Deng Kai-Ming, Tang Chun-Mei, Tan Wei-Shi, Huang De-Cai, Liu Yu-Zhen, Wu Hai-Ping. Density functional study on the structural and electronic properties of fullerene-barbituric acid and its dimmer. Acta Physica Sinica,
2008, 57(6): 3690-3697.
doi: 10.7498/aps.57.3690
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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.
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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.
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Sheng Yong, Mao Hua-Ping, Tu Ming-Jing. DFT study on the Mg-doped TinMg (n=1—10) clusters. Acta Physica Sinica,
2008, 57(7): 4153-4158.
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Fang Fang, Jiang Gang, Wang Hong-Yan. Structures and properties of small bimetallic PdnPbm(n+m≤5) clusters. Acta Physica Sinica,
2006, 55(5): 2241-2248.
doi: 10.7498/aps.55.2241
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Mao Hua-Ping, Yang Lan-Rong, Wang Hong-Yan, Zhu Zheng-He, Tang Yong-Jian. Calculation of ionization potential and geometry of small yttrium metal clusters. Acta Physica Sinica,
2005, 54(11): 5126-5129.
doi: 10.7498/aps.54.5126
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TONG HONG-YONG, GU MU, TANG XUE-FENG, LIANG LING, YAO MING-ZHEN. ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY. Acta Physica Sinica,
2000, 49(8): 1545-1549.
doi: 10.7498/aps.49.1545
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