H_(2)和CO分子吸附在Ni_(n)(n=13,19,55)团簇表面的第一性原理研究

First-principles Study on H_(2)and CO Molecules Adsorption on Ni_(n)(n=13,19,55) Clusters

采用密度泛函理论(DFT)对H_(2)和CO分子吸附在Ni_(n)(n=13,19,55)团簇表面的结构、吸附性质做了系统的理论研究.确定了H_(2)和CO分子吸附时的最稳定结构,并根据优化后的结果,对吸附团簇的相对稳定性、电荷转移、磁矩、态密度进行了详细的分析。

The adsorption structures and characteristics of H_(2)and CO on Ni_(n)(n=13,19,55)are systematically studied using density functional theory(DFT).The most stable adsorption structures have been determined,and the results show that the hydrogen bond is completely broken after H_(2)on Nin clusters.According to the optimized results,the relative stability,charge transfer,magnetic moment and density of state of the adsorbed clusters are systematically analyzed.This study plays a certain guiding role in the development of small molecules adsorbed on cluster in the science and technology fields.