NO在金属Be_n(n=2-12)团簇表面的平行吸附

采用密度泛函理论(DFT)中的广义梯度近似(GGA),对Be_nNO (n=2-12)团簇进行了构型优化,稳定性和电子性质分析.结果表明:从n=3开始,Be_nNO的基态均为NO分子平行吸附于主团簇Be_n某一表面时形成的,此时N-O键自然断裂(N-O键伸长量均超过了100%),而N端吸附于Be-Be桥位的结构仅是Be_nNO (n=2-12)团簇的一个亚稳态结构.成键性质分析表明,NO平行吸附时,N,O原子倾向于同时吸附于近邻的三个Be原子面位,相应的Be_n团簇表现出了很好的吸附能力.此时N, O原子的sp~3轨道杂化出现的孤对电子对N-O键的断裂产生了重要影响.

Parallel adsorption for NO on the surfaces of Ben (n=1-12) clusters

The geometry structures, stabilities and chemical bonding properties of the BenNO (n=2-12) clusters have been studied with the generalized gradient approximation (GGA) based on the density functional theory (DFT) . The results show that the ground state structures of BenNO (n=2-12) are obtained as NO is parallel adsorbed on one surface of corresponding host Ben cluster, coupled with the natural break of N-O bonds (the elongation N-O distance is more than 100% in all of the cases). The structure, with N atom being adsorbed on the Be-Be bridge site, is only a metastability. The analysis of bonding properties suggests that the appearance of the unpaired electron, arising from the sp3 hybridization of N and O atom, note only leads to the fracture of N-O bond, but also gives rise to the improvement of the N-Be and O-Be bond, which has an important effects on the exhibition of good ability for Ben clusters to adsorb NO molecules.