Effective pair potentials for spherical nanoparticles
Effective pair potentials for spherical nanoparticles
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DOI：
10.1088/1742-5468/2009/02/p02008
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发表时间：
2008-03
期刊：
影响因子：
--
通讯作者：
R. Zon
中科院分区：
文献类型：
--
作者：
R. Zon
给出了球形纳米粒子在点粒子流体中的有效描述。假设纳米粒子内部的点与点粒子通过球对称的加性对势相互作用，而纳米粒子内部的点的分布是球对称的和光滑的。由此产生的纳米粒子和点粒子之间以及两个纳米粒子之间的有效对相互作用由球对称势给出。在允许粒子间重叠的情况下，有效势一般有非解析点，但对于每个有效势，不同重叠情况下的表达式可以写成一个解析辅助势。空心纳米粒子（例如巴基球）的有效电势也被考虑在内，并被证明与固体纳米粒子的有效电势有关。最后，给出了幂律和指数形式的基本对势以及常用的London-Van der Waals势、Morse势、Buckingham势和Lennard-Jones势的有效势的显式表达式。通过与具有内面心立方结构的纳米粒子的原子描述进行比较，证明了后者的适用性。
An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while the distribution of points inside the nanoparticles is taken to be spherically symmetric and smooth. The resulting effective pair interactions between a nanoparticle and a point particle, as well as between two nanoparticles, are then given by spherically symmetric potentials. If overlap between particles is allowed, the effective potential generally has non-analytic points, but for each effective potential the expressions for different overlapping cases can be written in terms of one analytic auxiliary potential. Effective potentials for hollow nanoparticles (appropriate e.g. for buckyballs) are also considered, and shown to be related to those for solid nanoparticles. Finally, explicit expressions are given for the effective potentials derived from basic pair potentials of power law and exponential form, as well as from the commonly used London-Van der Waals, Morse, Buckingham, and Lennard-Jones potential. The applicability of the latter is demonstrated by comparison with an atomic description of nanoparticles with an internal face centered cubic structure.