引用本文:
张材荣, 陈宏善, 陈玉红, 冯旺军, 李维学, 许广济, 寇生中. Al8P8团簇环状结构与性质的密度泛函理论研究[J]. 物理化学学报,
2005, 21(12): 1368-1372.
doi:
10.3866/PKU.WHXB20051208
Citation: ZHANG Cai-Rong, CHEN Hong-Shan, CHEN Yu-Hong, FENG Wang-Jun, LI Wei-Xue, XU Guang-Ji, KOU Sheng-Zhong. Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster[J]. Acta Physico-Chimica Sinica, 2005, 21(12): 1368-1372. doi: 10.3866/PKU.WHXB20051208
Citation: ZHANG Cai-Rong, CHEN Hong-Shan, CHEN Yu-Hong, FENG Wang-Jun, LI Wei-Xue, XU Guang-Ji, KOU Sheng-Zhong. Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster[J]. Acta Physico-Chimica Sinica, 2005, 21(12): 1368-1372. doi: 10.3866/PKU.WHXB20051208
Al8P8团簇环状结构与性质的密度泛函理论研究
摘要:
用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法, 在6-31G*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530.65 cm-1和366. 54 cm-1处.
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关键词:
- Al8P8团簇;密度泛函理论;结构与性质
English
Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster
Abstract:
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 Al 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.
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