Computational Studies on the ScnNm (n + m=10) Clusters: Structure, Electronic and Vibrational Properties.

Autor:	Li, Cheng-Gang, Zhou, Jin-Cheng, Hu, Yan-Fei, Ren, Bao-Zeng, Bai, Jun-Tao, Hu, Xian-Ke, Yang, Wen
Předmět:	BINDING energy MOLECULAR orbitals DENSITY functional theory POLARIZABILITY (Electricity) ELECTRON configuration RAMAN spectra
Zdroj:	Journal of Cluster Science; May2018, Vol. 29 Issue 3, p459-468, 10p
Abstrakt:	Besides the size and structure, compositions also dramatically affect the properties of clusters. In fact, the increased degree of freedom poses much more challenges to determine the global minimum structure of multi-component clusters. In this thesis, based on the CALYPSO structure searching method, the global minimum structures are obtained for ScnNm (n + m=10) clusters at PW91/6-311+G(d) level. The growth behavior indicates that the cage unit tends to arrange into the compact configurations, and the occupied positions of N atoms shift from the surface towards the center of coordination site with the increasing number of Sc atoms. The relative stabilities have been discussed by analyzing the average binding energies and HOMO-LUMO gaps. In addition, the molecular orbitals, dipole moments, polarizability, hyperpolarizabilities, natural population, natural electron configuration, and Infared and Raman spectra calculations allow complete characterization of the electronic and vibrational properties for the global minimum structural clusters. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink