摘要
用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在6-31G鄢水平上对Al8P8团簇的环状结构进行了几何结构优化,并在同一水平上计算了Al8P8团簇的电子结构、振动特性及极化率和超极化率.用自然键轨道(NBO)方法分析了成键性质,Al8P8团簇中离子键和共价键共存,而且在不同轨道中原子间成键有不同的杂化方式.计算结果表明:优化后的Al8P8团簇为双层环状结构;价电子态密度显示其电子结构具有半导体的性质;最强的IR和Raman谱峰分别位于530.65cm-1和366.54cm-1处.
The hybrid density functional B3LYP has been used with basis set 6-31G^ * to study the equilibrium geometry, electronic structure, vibrational properties, polarizability and hyperpolarizability of ring-like structure of Al8P8 cluster. The bond properties of the cluster were analyzed by using natural bond orbital (NBO)method, covalent bonds coexisted with ionic bonds in the cluster, P and A1 atoms have different hybridizations in different orbitals. The optimized structure is two-layer ring-like structure. The density of states for Al8P8 cluster shows a semiconductor-like property. The primary IR and Raman vibration located at 530.65 cm ^-1 and 366.54 cm^ -1 respectively.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2005年第12期1368-1372,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(10347007
50371016)
兰州理工大学科研发展基金资助项目~~
关键词
Al8P8团簇
密度泛函理论
结构与性质
Al8P8 cluster, Density functional theory, Structure and properties