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Calculation of the Temperature Dependence of the Surface Energy of Metal Nanoclusters in a Wide Range of Their Radii
Physical Mesomechanics ( IF 1.6 ) Pub Date : 2020-07-01 , DOI: 10.1134/s1029959920040050
I. F. Golovnev , E. I. Golovneva

This study explores the effect of the radius of silver nanospheres and temperature on the total potential energy of the system as well as on the surface energy and energy of bulk atoms and binding energy of surface and bulk atoms. An approach is developed for calculating the surface energy of spherical nanoclusters. The investigation is performed for silver nanospheres with a radius of 2 to 8 nm by molecular dynamics simulations. The interaction of Ag atoms with each other is described using an embedded atom potential.

中文翻译:

计算大范围半径范围内金属纳米团簇表面能的温度依赖性

本研究探讨了银纳米球的半径和温度对系统总势能以及表面能和体原子能量以及表面和体原子结合能的影响。开发了一种计算球形纳米团簇表面能的方法。通过分子动力学模拟对半径为 2 至 8 nm 的银纳米球进行研究。Ag 原子之间的相互作用使用嵌入原子势来描述。
更新日期:2020-07-01
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