Size-dependent melting point of nanoparticles based on bond number calculation
Size-dependent melting point of nanoparticles based on bond number calculation
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基于键数计算的纳米粒子尺寸依赖性熔点
DOI：
10.1016/j.matchemphys.2012.11.016
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发表时间：
2013-01-15
影响因子：
4.6
通讯作者：
Li, M.
中科院分区：
文献类型：
--
作者：
Li, H.;Han, P. D.;Li, M.
基于立方八面体结构体系的键数和键强度，建立了一个预测纳米颗粒尺寸依赖性热特性的综合模型。在没有任何可调参数的情况下，该模型可以用来预测低维材料的熔点和结合能，表明这两者都依赖于尺寸和原子距离。理论预测与实验和分子动力学模拟结果的良好一致性证实了立方八面体在描述纳米颗粒的热力学行为时的有效性，即使不考虑其晶体结构。(C)2012爱思唯尔有限公司版权所有。
An integrated model based on bond number and bond strength in a system with a cubo-octahedral structure is developed to predict the size-dependent thermal characteristics of nanoparticles. Without any adjustable parameters, this model can be used to predict the melting point and cohesive energy of low-dimensional materials, suggesting that both depend on the size and on the atomic distance. The good agreement of the theoretical prediction with the experimental and molecular dynamic simulation results confirms the validity of the cubo-octahedron in describing the thermodynamic behaviors of nanoparticles even without considering their crystalline structures. (C) 2012 Elsevier B.V. All rights reserved.