摘要
采用密度泛函理论(DFT)的B3LYP方法,在6-311G**水平上对AlnO2±(n=1-10)团簇的几何和电子结构进行了理论计算.讨论了混合团簇的基态结构与振动频率,以及电荷转移与分子轨道.结果表明,AlnO2±(n>1)团簇的基态结构都是2个较小的AlmO(m<n)分子碎片通过Al原子或1个Al4O2局部结构与Al簇相结合形成的.通过对基态结构的能量分析,得到了AlnO2±团簇的稳定性信息.
The geometric configurations and electronic structures of AlnO2± （n=1-10）clusters were studied using the B3LYP density functional theory（DFT）at the 6-311G＊＊level.The ground state structure, vibrational frequency,charge transfer,and molecular orbital of the doped clusters are discussed.The results showed that the ground states of the AlnO2±（n〉1）clusters were combinations of two smaller Al m O（mn） fragments and the Al clusters shared an Al atom or local structure of one Al4O2 .Stability information for the AlnO2±clusters was obtained by analyzing the energy of the ground state structure.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2012年第4期805-810,共6页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(20771069
20871077)
山西省高校科技研究基金(20091015)资助项目~~
