密度泛函理论研究Rhn(n=2-5)团簇与部分小分子体系的相互作用
A density functional theory study of the interaction of some small molecules with Rhn (n=2-5) clusters

采用密度泛函理论系统计算研究了Rhn（n=2-5）团簇吸附小分子（H2、O2、N2、NO、CO、NO2、CO2）体系的基态几何结构和电子结构特性。结果表明：N2、NO、CO和CO2在Rhn表面以物理吸附的形式存在，H2和NO2在Rhn表面发生化学吸附，O2在Rhn表面的吸附与Rh团簇所含原子数目的奇偶性密切相关：O2在含奇数原子铑团簇表面发生化学吸附、在含偶数原子铑团簇表面发生物理吸附；对于各小分子在Rhn表面的物理吸附而言，吸附能强弱顺序为NO>(CO≈NO2≈O2)>(CO2≈N2)>H2。
The ground state geometrical and electronic properties of systems of some small molecules (H2、O2、N2、NO、CO、NO2、CO2) adsorbed on Rhn (n=2-5) clusters are systematically investigated by using the density functional theory calculations. Our results show that: N2, NO, CO and CO2 can be adsorbed on the surface of Rh clusters through physical adsorption; H2 and NO2 can be adsorbed on the surface of Rh clusters through chemical adsorption; The adsorption of O2 on the surface of Rhn is strongly correlated with the parity of the number of Rh atoms: O2 is chemically adsorbed on Rhn with odd number of Rh atoms, and O2 is physically adsorbed on Rhn with even number of Rh atoms. For the physical adsorption of these small molecules on the surfaces of Rhn, the order of the adsorption energy from strong to weak is NO > (CO≈NO2≈O2) > (CO2≈N2) > H2.