[1] |
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.doi:10.7498/aps.69.20191455 |
[2] |
Yin Min, Zhang Min, Lü Jin, Wu Hai-Shun.First-principles study of magnetism of TM@Cu12N12nanoclusters. Acta Physica Sinica, 2019, 68(20): 203102.doi:10.7498/aps.68.20190737 |
[3] |
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 |
[4] |
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 |
[5] |
Qin Jian-Ping, Liang Rui-Rui, Lü Jin, Wu Hai-Shun.Structural, electronic and magnetic properties of ComAln(m+n ≤ 6) clusters. Acta Physica Sinica, 2014, 63(13): 133102.doi:10.7498/aps.63.133102 |
[6] |
Lü Jin, Qin Jian-Ping, Wu Hai-Shun.Structural, electronic and magnetic properties of ConAl (n= 18) clusters. Acta Physica Sinica, 2013, 62(5): 053101.doi:10.7498/aps.62.053101 |
[7] |
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 |
[8] |
Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui.Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni). Acta Physica Sinica, 2012, 61(2): 026101.doi:10.7498/aps.61.026101 |
[9] |
Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian.Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140.doi:10.7498/aps.58.6134 |
[10] |
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 |
[11] |
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 |
[12] |
Chen Xuan, Peng Xia, Deng Kai-Ming, Xiao Chuan-Yun, Hu Feng-Lan, Tan Wei-Shi.The magnetism of M13-doped cagelike structure of gold clusters (M = Fe, Ti):density functional calculations. Acta Physica Sinica, 2009, 58(8): 5370-5375.doi:10.7498/aps.58.5370 |
[13] |
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 |
[14] |
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 |
[15] |
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 |
[16] |
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 |
[17] |
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 |
[18] |
Chen Xuan, Lu Gong-Li, Tang Chun-Mei, Deng Kai-Ming, Tan Wei-Shi.Geometric structures, electronic properties, and magnetism of M2Sn17(M=Ni,Mn)and their anions. Acta Physica Sinica, 2007, 56(9): 5216-5220.doi:10.7498/aps.56.5216 |
[19] |
Lei Xue-Ling, Wang Qing-Lin, Yan Yu-Li, Zhao Wen-Jie, Yang Zhi, Luo You-Hua.Structures and magnetism of small BnNi(n≤5) clusters. Acta Physica Sinica, 2007, 56(8): 4484-4490.doi:10.7498/aps.56.4484 |
[20] |
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 |