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铜团簇嵌入原子势模型的参数修正及应用

盖志刚 李公平#

盖志刚, 李公平#. 铜团簇嵌入原子势模型的参数修正及应用[J]. 原子核物理评论, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
引用本文: 盖志刚, 李公平#. 铜团簇嵌入原子势模型的参数修正及应用[J]. 原子核物理评论, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
GAI Zhi-gang, LI Gong-ping#. Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters[J]. Nuclear Physics Review, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
Citation: GAI Zhi-gang, LI Gong-ping#. Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters[J]. Nuclear Physics Review, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076

铜团簇嵌入原子势模型的参数修正及应用

doi: 10.11804/NuclPhysRev.24.01.076

Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters

  • 摘要: 利用蒙特卡罗方法和嵌入原子势方法模型, 模拟了铜团簇的结构和结合能。 发现在n=2时, 理论值和实验值间偏差较大。 根据Cu2的实验值, 对嵌入原子势方法模型中的参数进行了修正。 在此基础上重新计算了Cun(n=2—21, 35和55)的结构和结合能, 发现修正后的参数适合于n=2—20的较小铜团簇。 The Monte Carlo (MC) and embeddedatoms method (EAM) potential were employed to simulatethe structures and binding energies of copper clusters. When n=2, the simulative value did not accord with the experimental result. Therefore, we corrected the parameters of EAM potential based on the experimental value of Cu2. Then the structures and binding energies of Cun(n=2—21, 35 and 55) were simulated. The results show that the values simulated by corrected parameters accorded with the wellknown ones for n<21; but in contrast the uncorrected parameters could represent copper clusters better for n≥21. So we conclude that corrected parameters were only fit for smaller copper clusters.
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出版历程
  • 收稿日期:  1900-01-01
  • 修回日期:  1900-01-01
  • 刊出日期:  2007-03-20

铜团簇嵌入原子势模型的参数修正及应用

doi: 10.11804/NuclPhysRev.24.01.076

摘要: 利用蒙特卡罗方法和嵌入原子势方法模型, 模拟了铜团簇的结构和结合能。 发现在n=2时, 理论值和实验值间偏差较大。 根据Cu2的实验值, 对嵌入原子势方法模型中的参数进行了修正。 在此基础上重新计算了Cun(n=2—21, 35和55)的结构和结合能, 发现修正后的参数适合于n=2—20的较小铜团簇。 The Monte Carlo (MC) and embeddedatoms method (EAM) potential were employed to simulatethe structures and binding energies of copper clusters. When n=2, the simulative value did not accord with the experimental result. Therefore, we corrected the parameters of EAM potential based on the experimental value of Cu2. Then the structures and binding energies of Cun(n=2—21, 35 and 55) were simulated. The results show that the values simulated by corrected parameters accorded with the wellknown ones for n<21; but in contrast the uncorrected parameters could represent copper clusters better for n≥21. So we conclude that corrected parameters were only fit for smaller copper clusters.

English Abstract

盖志刚, 李公平#. 铜团簇嵌入原子势模型的参数修正及应用[J]. 原子核物理评论, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
引用本文: 盖志刚, 李公平#. 铜团簇嵌入原子势模型的参数修正及应用[J]. 原子核物理评论, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
GAI Zhi-gang, LI Gong-ping#. Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters[J]. Nuclear Physics Review, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076
Citation: GAI Zhi-gang, LI Gong-ping#. Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters[J]. Nuclear Physics Review, 2007, 24(1): 76-79. doi: 10.11804/NuclPhysRev.24.01.076

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