氮、碳原子在X@Al_(12)(X=Al^-,C,Si,P^+)团簇吸附性质的研究

Study on the absorption properties of nitrogen and carbon atoms on X@Al_(12)(X=Al^-,C,Si,P^+) clusters

使用基于第一性原理的密度泛函理论(DFT)对X@Al12(X=Al",C,Si,P+)等幻数团簇吸附氮原子和碳原子性质进行研究.分析氮原子和碳原子在X@Al12表面的吸附位置,还分析了Al-N和Al-C键长,最高占据分子轨道与最低未占据分子轨道的能隙,吸附的结合能和电荷转移等性质.结果表明氮原子和碳原子都倾向于空位吸附.尽管X@Al12(X=Al-,C,Si,P+)性质都很稳定,但很大的结合能表明氮原子和碳原子都能稳定地束缚在这些团簇表面.但是由于中性的Al13团簇不具有满壳层的电子结构,它对N和C的吸附性质明显不同于具有满壳层电子结构的X@Al12(X=Al-,C,Si,P+)团簇,表明掺杂可以有效地调节团簇的性质,从而获得所期望的性质.

The absorption properties of nitrogen and carbon atoms on magic number clusters X@Al12（X=Al-,C,Si,P＋） were investigated using density functional theory（DFT）.Their structures,the Al-N and Al-C bond lengths,HOMO-LUMO gap,charges and binding energies were studied,respectively.The calculated results showed that both N and C atoms prefer to occupy the hollow site.Though X@Al12（X=Al-,C,Si,P＋） were all stable,N and C atoms could be strongly bound on the surface of them.The absorption properties of neutral Al13 cluster were remarkably different from those of X@Al12（X=Al-,C,Si,P＋） due to its unfilled electronic shell structure.The present work implied that the expected properties of the clusters could be modulated by doping the other atoms into them.