Strain-induced packing transition of Ih Cun@Ag55-n(n=0, 1, 13, 43) clusters from atomic simulations
Strain-induced packing transition of Ih Cun@Ag55-n(n=0, 1, 13, 43) clusters from atomic simulations
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DOI：
10.3934/mbe.2020336
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发表时间：
2020-01-01
影响因子：
2.6
通讯作者：
Zhang, Lin
中科院分区：
文献类型：
--
作者：
Liu, Jinhan;Zhang, Lin
应变是影响金属纳米团簇堆积转变的重要因素，但目前对金属纳米团簇的关键结构信息还很有限。采用分子动力学（MD）原子模拟方法研究了四种二十面体Cu-n@Ag-55（-n）团簇中Cu核原子数目的变化及其原子堆积转变的微观细节.分析工具被用来证明包装过渡，包括每个原子的内能，形状因子，对分布函数，和原子应力以及横截面图像。模拟结果显示了高温下团簇表面和内部区域应变分布的差异，这些差异影响了四种团簇的相变温度。温度的升高导致表面和Cu/Ag界面产生强烈的拉伸应变，从而降低了Ih构型的堆积转变以及形状变化。
Strain is of significance in packing transition, but the key structural information for metal nanoclusters is still limited. Atomic simulations using molecular dynamics (MD) were performed to explore the microscopic details of atomic packing transition in four icosahedral (Ih) Cu-n@Ag-55(-n) clusters without or with different number of Cu core atoms. Analytical tools were used to demonstrate the packing transition including internal energy per atom, shape factor, pair distribution functions, and atomic stress as well as cross-sectional images. The simulation results showed the differences of strain distribution between the surface and interior regions of these clusters at elevated temperature, which affected the transition temperatures of these four clusters. The increasing temperature resulted in strong tensile strain in the surfaces and Cu/Ag interfaces, which decreased the packing transition from Ih configuration as well as the shape changes.