金属纳米锥表面吸附分子分布的数值模拟

在均匀外电场中,将吸附在由过渡金属基底生长的纳米锥颗粒表面的CO分子等效为偶极子,在考虑偶极子与局域电场,偶极子之间色散力及偶极子与锥表面原子之间三种相互作用的情况下,给出各相互作用能的数学模型,并用Monte Carlo方法进行数值模拟,得到纳米锥颗粒表面吸附CO分子的空间分布构型.结果表明,在这些相互作用下,纳米锥表面吸附CO分子产生局部凝聚,且随着纳米锥角的变小,吸附在锥顶部的分子更加密集,导致吸附分子间相互作用更强,为解释纳米结构表面吸附体系的异常红外效应提供依据.

Numerical Simulation of Molecules Adsorbed on Metal Nanocone Surfaces

In uniform external electric field,CO molecules adsorbed on the surface of nonocones that grow on a transition metal substrate are modeled as equivalent dipoles.Mathematical models are given with consideration of three interactions,i.e.,interaction between dipoles and local electric field,dispersion interaction between dipoles and dipoles,as well as interaction between dipoles and atoms of nanocone surface.Spatial distribution of CO molecules adsorbed on nanocone surfaces is obtained by Monte-Carlo method.I...