[1] |
Wu Yu-Yang, Li Wei, Ren Qing-Ying, Li Jin-Ze, Xu Wei, Xu Jie.First-principles study on adsorption of gas molecules by metal Sc modified Ti2CO2. Acta Physica Sinica, 2024, 73(7): 073101.doi:10.7498/aps.73.20231432 |
[2] |
Zhang Xiao-Ya, Song Jia-Xun, Wang Xin-Hao, Wang Jin-Bin, Zhong Xiang-Li.First principles calculation of optical absorption and polarization properties of In dopedh-LuFeO3. Acta Physica Sinica, 2021, 70(3): 037101.doi:10.7498/aps.70.20201287 |
[3] |
Sheng Zhe, Dai Xian-Ying, Miao Dong-Ming, Wu Shu-Jing, Zhao Tian-Long, Hao Yue.First-principles study of hydrogen storage properties of silicene under different Li adsorption components. Acta Physica Sinica, 2018, 67(10): 107103.doi:10.7498/aps.67.20172720 |
[4] |
Yang Guang-Min, Liang Zhi-Cong, Huang Hai-Hua.The first-principle calculation on the Li cluster adsorbed on graphene. Acta Physica Sinica, 2017, 66(5): 057301.doi:10.7498/aps.66.057301 |
[5] |
Liu Kun, Wang Fu-He, Shang Jia-Xiang.First-principles study on the adsorption of oxygen at NiTi (110) surface. Acta Physica Sinica, 2017, 66(21): 216801.doi:10.7498/aps.66.216801 |
[6] |
Zhu Yue, Li Yong-Cheng, Wang Fu-He.First principles study on the H2 diffusion and desorption at the Li-doped MgH2(001) surface. Acta Physica Sinica, 2016, 65(5): 056801.doi:10.7498/aps.65.056801 |
[7] |
Shi Yu, Bai Yang, Mo Li-Bin, Xiang Qing-Yun, Huang Ya-Li, Cao Jiang-Li.First-principles calculation for hydrogen-doped hematite. Acta Physica Sinica, 2015, 64(11): 116301.doi:10.7498/aps.64.116301 |
[8] |
Wang Tao, Chen Jian-Feng, Le Yuan.First-principles investigation of iodine doped rutile TiO2(110) surface. Acta Physica Sinica, 2014, 63(20): 207302.doi:10.7498/aps.63.207302 |
[9] |
Zhao Yu-Na, Gao Tao, Lü Jin-Zhong, Ma Jun-Gang.Thermodynamic properties of Li-N-H hydrogen storage: first-principles study. Acta Physica Sinica, 2013, 62(14): 143101.doi:10.7498/aps.62.143101 |
[10] |
Zhang Yang, Huang Yan, Chen Xiao-Shuang, Lu Wei.The study of oxygen and sulfur adsorption on the InSb (110) surface, using first-principle energy calculations. Acta Physica Sinica, 2013, 62(20): 206102.doi:10.7498/aps.62.206102 |
[11] |
Luo Qiang, Tang Bin, Zhang Zhi, Ran Zeng-Ling.First principles calculation of adsorption for H2S on Fe(100) surface. Acta Physica Sinica, 2013, 62(7): 077101.doi:10.7498/aps.62.077101 |
[12] |
Li Wen-Jie, Yang Hui-Hui, Chen Hong-Shan.Dissociation of H2 on Al7- cluster studied by ab initio calculations. Acta Physica Sinica, 2013, 62(5): 053601.doi:10.7498/aps.62.053601 |
[13] |
Hu Xiao-Ying, Tian Hong-Wei, Song Li-Jun, Zhu Pin-Wen, Qiao Liang.First-prinicples study of Li-N and Li-2N codoped p-type ZnO. Acta Physica Sinica, 2012, 61(4): 047102.doi:10.7498/aps.61.047102 |
[14] |
Fang Cai-Hong, Shang Jia-Xiang, Liu Zeng-Hui.Oxygen adsorption on Nb(110) surface by first-principles calculation. Acta Physica Sinica, 2012, 61(4): 047101.doi:10.7498/aps.61.047101 |
[15] |
Zhang Yi-Jun, Yan Jin-Liang, Zhao Gang, Xie Wan-Feng.First-principles calculation and experimental study of Si-doped β-Ga2O3. Acta Physica Sinica, 2011, 60(3): 037103.doi:10.7498/aps.60.037103 |
[16] |
Li Qi, Fan Guang-Han, Xiong Wei-Ping, Zhang Yong.First-principles calculations of ZnO polar surfaces and N adsorption mechanism. Acta Physica Sinica, 2010, 59(6): 4170-4177.doi:10.7498/aps.59.4170 |
[17] |
Zhao Wei, Wang Jia-Dao, Liu Feng-Bin, Chen Da-Rong.First principles study of H2O molecule adsorption on Fe(100), Fe(110) and Fe(111) surfaces. Acta Physica Sinica, 2009, 58(5): 3352-3358.doi:10.7498/aps.58.3352 |
[18] |
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 |
[19] |
Du Quan, Wang Ling, Chen Xiao-Hong, Wang Hong-Yan, Gao Tao, Zhu Zheng-He.Structure and analytic potential energy function of the molecules BeH, H2 and BeH2. Acta Physica Sinica, 2009, 58(1): 178-184.doi:10.7498/aps.58.178 |
[20] |
Peng Li-Ping, Xu Ling, Yin Jian-Wu.First-principles study the optical properties of anatase TiO2 by N-doping. Acta Physica Sinica, 2007, 56(3): 1585-1589.doi:10.7498/aps.56.1585 |