标题: 关于supercell和真空层作用的问题 [打印本页] 作者Author: lyfchem 时间: 2016-1-11 15:58 标题: 关于supercell和真空层作用的问题 To neglect the interaction among the cluster and its periodic images, two large supercells (5 × 3 and 6 × 3) with 20 Å vacuum are used for the simulations of the TiO2 supported cage-like and pyramidal Au clusters, respectively.
各位老师，请教大家一个问题 就是这句话的意思表达的是large supercells和20 Å vacuum可以忽略 interaction among the cluster and its periodic images，我主要想请教一下表面的扩大和真空层的添加可以起到的作用有哪一些呢？以及为什么？
