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Cui Yang, Li Jing, Zhang Lin.Electronic structure of graphene nanoribbons under external electric field by density functional tight binding. Acta Physica Sinica, 2021, 70(5): 053101.doi:10.7498/aps.70.20201619 |
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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.doi:10.7498/aps.70.20201351 |
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Shen Ding, Liu Yao-Han, Tang Shu-Wei, Dong Wei, Sun Wen, Wang Lai-Gui, Yang Shao-Bin.First-principles study of structural stability and lithium storage property of Sinclusters (n≤ 6) adsorbed on graphene. Acta Physica Sinica, 2021, 70(19): 198101.doi:10.7498/aps.70.20210521 |
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Cui Shu-Wen, Li Lu, Wei Lian-Jia, Qian Ping.Theoretical study of density functional of confined CO oxidation reaction between bilayer graphene. Acta Physica Sinica, 2019, 68(21): 218101.doi:10.7498/aps.68.20190447 |
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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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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 |
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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.doi:10.7498/aps.65.018201 |
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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.doi:10.7498/aps.62.036301 |
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Wu Jiang-Bin, Qian Yao, Guo Xiao-Jie, Cui Xian-Hui, Miao Ling, Jiang Jian-Jun.First-principles study on the Li-storage performance of silicon clusters and graphene composite structure. Acta Physica Sinica, 2012, 61(7): 073601.doi:10.7498/aps.61.073601 |
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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.doi:10.7498/aps.59.4598 |
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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.doi:10.7498/aps.58.6956 |
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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.doi:10.7498/aps.58.2675 |
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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.doi:10.7498/aps.57.3684 |
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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.doi:10.7498/aps.57.4153 |
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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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Guo Jian-Jun, Yang Ji-Xian, Die Dong, Yu Gui-Feng, Jiang Gang.Study on the structures and properties of small Pd-Y clusters. Acta Physica Sinica, 2005, 54(8): 3571-3577.doi:10.7498/aps.54.3571 |
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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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