铜团簇嵌入原子势模型的参数修正及应用
Parameter Correction and Application of Embeddedatom Method Potential in Investigation of Copper Clusters
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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 embeddedatoms 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 wellknown 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.Abstract: The Monte Carlo (MC) and embeddedatoms 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 wellknown 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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