金属纳米椭球结构表面的局域电场和吸附分子分布

过渡金属纳米结构表面吸附CO分子时会出现异常红外效应，这一现象可以用纳米结构表面吸附分子在外电场作用下产生局部凝聚从而相互作用能增加来解释.在前期研究的基础上，给出金属基底表面生长出的纳米颗粒为椭球状颗粒的理论计算结果.基于均匀外电场中金属纳米椭球颗粒按一定对称性排列的表面结构模型，用经典电磁学理论计算了纳米椭球颗粒表面附近的局域电场.在此基础上，将吸附的CO分子等效为偶极子，在考虑了偶极子与局域电场、偶极子之间以及偶极子与金属基底三种相互作用的情况下，用Monte-Carlo方法进行数值模拟，最后给出纳 关键词： 金属纳米结构表面 纳米椭球 吸附分子 局域电场

Distribution of partial electric field and CO molecules adsorbed on the surface of nanostructured nanoellipsoids

The abnormal infrared effect(AIRE) will happen when CO molecules are adsorbed on the nanostructured transition-metal surface, which can be explained by the partial agglomeration of the adsorbate and the increase of interaction energy due to the effect of external electric field. Based on our previous studies，in this paper, the calculation results are given with respect to the nanoellipsoid growing out from the metal substrate. Based on the surface structure model that the metal nanoellipsoids are arranged symmetrically on a metal substrate in the uniform electric field, the partial electric fields near the nanoellipsoid surfaces are calculated by using the classical electromagnetic theory. On the basis of the calculation results, the CO molecules being modeled as equivalent dipoles, and considering the three kinds of interactions between dipoles and partial electric field, dipole and dipole, as well as dipoles and substrate, we give the spatial configuration of CO molecules adsorbed on the nanoellipsoid surfaces by using Monte-Carlo numerical simulation.