| New potential-energy functions for Cu, Ag and Au solids and their applications to computer simulations on metallic surfaces |
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| 作者姓名： | 刘新厚 甄珍 H.Cox J.N.Murrell |
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| 作者单位： | LIU Xinhou，ZHEN Zhen (Institute of Photographic Chemistry，Chinese Academy of Sciences，Beijing 100101，China)H. Cox and J. N. Murrell(School of Chemistry，Physics and Environment Science，University of Sussex，Brighton BN1 9QJ，U.K.) |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (GrantNo .2 9473140 ) |
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| 摘 要： | Ｓｕｒｆａｃｅｓｉｍｕｌａｔｉｏｎｃｏｎｔｉｎｕｅｓｔｏｂｅｏｎｅｏｆｔｈｅｍａｉｎｔｏｐｉｃｓｏｆｃｕｒｒｅｎｔｉｎｔｅｒｅｓｔ,ａｎｄｎｏｂｌｅｍｅｔａｌｓｈａｖｅｂｅｅｎｔｈｅｓｕｂｊｅｃｔｏｆｅｘｔｅｎｓｉｖｅｅｘｐｅｒｉｍｅｎｔｓａｎｄｔｈｅｏｒｅｔｉｃａｌｉｎｖｅｓｔｉｇａｔｉｏｎｓｆｏｒｍａｎｙｙｅａｒｓ.Ｉｔｈａｓｂｅｅｎｋｎｏｗｎｗｅｌｌｔｈａｔｍｅｔａｌｓｕｒｆａｃｅｓｕｓｕａｌｌｙｄｉｆｆｅｒｆｒｏｍｔｈｅｅｘｔｅｎｄｅｄｓｏｌｉｄｓｉｎｔｈｅｉｒｓｔｒｕｃｔｕｒｅｐａｒａｍ…
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| 收稿时间： | 16 February 1998 |
New potential-energy functions for Cu, Ag and Au solids and their applications to computer simulations on metallic surfaces |
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| Xinhou Liu,Zhen Zhen,H. Cox,J. N. Murrell.New potential-energy functions for Cu, Ag and Au solids and their applications to computer simulations on metallic surfaces[J].Science in China(Chemistry),1998,41(6):566-574. |
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| Authors: | Xinhou Liu Zhen Zhen H Cox J N Murrell |
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| Institution: | (1) Institute of Photographic Chemistry, Chinese Academy of Sciences, 100101 Beijing, China;(2) School of Chemistry, Physics and Environment Science, University of Sussex, BN1 9QJ Brighton, U.K. |
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| Abstract: | A set of potential energy functions for noble metals: copper, silver and gold crystals has been derived. New potential energy functions reproduce not only bulk properties, including elastic constants, phonon dispersion curves, cohesive energies, etc., but also surface behaviors of the metals. New potential energy functions have been used to simulate the surface properties of the three noble metals, computer simulations are in good agreement with experimental results. |
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| Keywords: | potential function noble metal surface computer simulation |
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