THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5

Journal of The Chilean Chemical Society

WANG, YU¹  CHENDU, HONG²  GUO, JIAN-ZHONG²  WANG, ZHI-KUN³ 

[1] F University, Zhejiang, China;Zhejiang A &amp

关键词: SF4·;    AsF5;    SF4 ·;    SbF5;    crystal structure;    theoretical study;   

DOI  :  10.4067/S0717-97072014000100018

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

Two adducts SF4AsF5and SF4SbF5 have been studied in this work. Their structures,thermodynamic functions, and heats of formation were studied using density functionaltheory (DFT) method in gas phase and using the force field method and the DFTGGA-RPBE method in crystal state. The obtained crystal structures have theP21lc space group. The lattice energies, sublimationenthalpies and heats of formation in crystal state were estimated. Based onthe optimized crystal structures, the electronic energy band and density ofstate were predicted and the results indicate that they are semiconductors withthe band gap between 2.3 ~ 2.5 eV.

【 授权许可】

Unknown