[1] |
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 VS2structure. Acta Physica Sinica, 2024, 73(1): 013101.doi:10.7498/aps.73.20231236 |
[2] |
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 |
[3] |
Liang Jin-Tao, Yan Xiao-Hong, Zhang Ying, Xiao Yang.Non-collinear magnetism and electronic transport of boron or nitrogen doped zigzag graphene nanoribbon. Acta Physica Sinica, 2019, 68(2): 027101.doi:10.7498/aps.68.20181754 |
[4] |
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 |
[5] |
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 |
[6] |
Wang Guan-Shi, Lin Yan-Ming, Zhao Ya-Li, Jiang Zhen-Yi, Zhang Xiao-Dong.Electronic and optical performances of (Cu, N) codoped TiO2/MoS2heterostructure photocatalyst: Hybrid DFT (HSE06) study. Acta Physica Sinica, 2018, 67(23): 233101.doi:10.7498/aps.67.20181520 |
[7] |
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.doi:10.7498/aps.65.018201 |
[8] |
Wang Yan-Li, Su Ke-He, Yan Hong-Xia, Wang Xin.Investigation of C atom doped armchair (n, n) single walled BN nanotubes with density functional theory. Acta Physica Sinica, 2014, 63(4): 046101.doi:10.7498/aps.63.046101 |
[9] |
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.doi:10.7498/aps.62.036301 |
[10] |
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 |
[11] |
Xie Xiao-Dong, Hao Yu-Ying, Zhang Ri-Guang, Wang Bao-Jun.Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory. Acta Physica Sinica, 2012, 61(12): 127201.doi:10.7498/aps.61.127201 |
[12] |
Xu Jin-Rong, Wang Ying, Zhu Xing-Feng, Li Ping, Zhang Li.First-principles study of N-doped and N-V co-doped anatase TiO2. Acta Physica Sinica, 2012, 61(20): 207103.doi:10.7498/aps.61.207103 |
[13] |
Zhang Jian-Dong, Yang Chun, Chen Yuan-Tao, Zhang Bian-Xia, Shao Wen-Ying.A density functional theory study of absorption behavior of CO on Au-doped single-walled carbon nanotubes. Acta Physica Sinica, 2011, 60(10): 106102.doi:10.7498/aps.60.106102 |
[14] |
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 |
[15] |
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 |
[16] |
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.doi:10.7498/aps.58.6956 |
[17] |
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 |
[18] |
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.doi:10.7498/aps.57.4153 |
[19] |
Mao Hua-Ping, Wang Hong-Yan, Tang Yong-Jian, Zhu Zheng-He, Zheng Sao-Tao.The effects of charge on the potential energy function and energy levels for Cu2n±(n=0,1,2). Acta Physica Sinica, 2004, 53(1): 37-41.doi:10.7498/aps.53.37 |
[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 |