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Dong Xiao. Density functional theory on reaction mechanism between p-doped LiNH2 clusters and LiH and a new hydrogen storage and desorption mechanism. Acta Physica Sinica,
2023, 72(15): 153101.
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Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica,
2019, 68(16): 169101.
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Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin. Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters. Acta Physica Sinica,
2014, 63(16): 163601.
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Sun Lu-Shi, Zhang An-Chao, Xiang Jun, Guo Pei-Hong, Liu Zhi-Chao, Su Sheng. Density functional study of interation of Hg with small gold clusters. Acta Physica Sinica,
2011, 60(7): 073103.
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Lu Guang-Xia, Zhang Hui, Zhang Guo-Ying, Liang Ting, Li Dan, Zhu Sheng-Long. Mechanism of the influence of the interaction between interstitial H atom and doped atom on the dehydrogenation performance of LiNH2. Acta Physica Sinica,
2011, 60(11): 117101.
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2011, 60(2): 026103.
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Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao. Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica,
2011, 60(12): 123601.
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Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu. Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica,
2010, 59(11): 7830-7837.
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Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica,
2010, 59(10): 6955-6962.
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Lu Qi-Liang, Luo Qi-Quan, Chen Li-Li. Density functional theory study of hydrogen adsorption on C@Al12 cluster. Acta Physica Sinica,
2010, 59(1): 234-238.
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Chen Liang, Xu Can, Zhang Xiao-Fang. Electronic properties of MgO nanotube clusters studied with density functional theory. Acta Physica Sinica,
2009, 58(3): 1603-1607.
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Niu Xue-Lian, Deng Yu-Fu, Li Xue. First-principles study of NaMgH3 by fluorine anion doping for hydrogen storage. Acta Physica Sinica,
2009, 58(10): 7317-7321.
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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.
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Zhou Jing-Jing, Chen Yun-Gui, Wu Chao-Ling, Zheng Xin, Fang Yu-Chao, Gao Tao. First-pricinples design on atomic scale for new lightweight hydrogen storage materials. Acta Physica Sinica,
2009, 58(7): 4853-4861.
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Li Bing, Yang Chuan-Lu, Qi Kai-Tian, Zhang Yan, Sheng Yong. Density functional theory study of SimCn (m+n≤7) clusters. Acta Physica Sinica,
2009, 58(5): 3104-3111.
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Li Xi-Bo, Luo Jiang-Shan, Guo Yun-Dong, Wu Wei-Dong, Wang Hong-Yan, Tang Yong-Jian. Density functional theory study of the stability, electronic and magnetic properties of Scn, Yn and Lan (n=2—10) clusters. Acta Physica Sinica,
2008, 57(8): 4857-4865.
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long. Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica,
2008, 57(10): 6265-6270.
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Ma Jun. Density functional theory study of [Mg(NH2)2]n(n=1—5) clusters. Acta Physica Sinica,
2008, 57(8): 4866-4874.
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Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica,
2006, 55(1): 171-178.
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Tan Ming-Qiu, Tao Xiang-Ming, Xu Xiao-Jun, Cai Jian-Qiu. Density functional theory study on the electronic structure of UAl3 a nd USn3. Acta Physica Sinica,
2003, 52(12): 3142-3149.
doi: 10.7498/aps.52.3142
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