THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5

Two adducts SF4AsF5 and SF4SbF5 have been studied in this work. Their structures, thermodynamic functions, and heats of formation were studied using density functional theory (DFT) method in gas phase and using the force field method and the DFT GGA-RPBE method in crystal state. The obtained crystal...

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Autores principales:	CHENDU,HONG, WANG,ZHI-KUN, WANG,YU, GUO,JIAN-ZHONG
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2014
Materias:	SF4 ·AsF5 SF4 ·SbF5 crystal structure theoretical study
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000100018
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spelling	oai:scielo:S0717-970720140001000182015-11-12THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5CHENDU,HONGWANG,ZHI-KUNWANG,YUGUO,JIAN-ZHONG SF4 ·AsF5 SF4 ·SbF5 crystal structure theoretical study Two adducts SF4AsF5 and SF4SbF5 have been studied in this work. Their structures, thermodynamic functions, and heats of formation were studied using density functional theory (DFT) method in gas phase and using the force field method and the DFT GGA-RPBE method in crystal state. The obtained crystal structures have the P2(1)lc space group. The lattice energies, sublimation enthalpies and heats of formation in crystal state were estimated. Based on the optimized crystal structures, the electronic energy band and density of state were predicted and the results indicate that they are semiconductors with the band gap between 2.3 ~ 2.5 eV.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.59 n.1 20142014-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000100018en10.4067/S0717-97072014000100018
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	SF4 ·AsF5 SF4 ·SbF5 crystal structure theoretical study
spellingShingle	SF4 ·AsF5 SF4 ·SbF5 crystal structure theoretical study CHENDU,HONG WANG,ZHI-KUN WANG,YU GUO,JIAN-ZHONG THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
description	Two adducts SF4AsF5 and SF4SbF5 have been studied in this work. Their structures, thermodynamic functions, and heats of formation were studied using density functional theory (DFT) method in gas phase and using the force field method and the DFT GGA-RPBE method in crystal state. The obtained crystal structures have the P2(1)lc space group. The lattice energies, sublimation enthalpies and heats of formation in crystal state were estimated. Based on the optimized crystal structures, the electronic energy band and density of state were predicted and the results indicate that they are semiconductors with the band gap between 2.3 ~ 2.5 eV.
author	CHENDU,HONG WANG,ZHI-KUN WANG,YU GUO,JIAN-ZHONG
author_facet	CHENDU,HONG WANG,ZHI-KUN WANG,YU GUO,JIAN-ZHONG
author_sort	CHENDU,HONG
title	THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
title_short	THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
title_full	THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
title_fullStr	THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
title_full_unstemmed	THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5
title_sort	theoretical study on the adducts of sf4 with asf5 and sbf5
publisher	Sociedad Chilena de Química
publishDate	2014
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000100018
work_keys_str_mv	AT chenduhong theoreticalstudyontheadductsofsf4withasf5andsbf5 AT wangzhikun theoreticalstudyontheadductsofsf4withasf5andsbf5 AT wangyu theoreticalstudyontheadductsofsf4withasf5andsbf5 AT guojianzhong theoreticalstudyontheadductsofsf4withasf5andsbf5
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THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5

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