Show simple item record

dc.contributor.authorChen, MD
dc.contributor.authorLiu, MH
dc.contributor.author刘明宏
dc.contributor.authorLiu, JW
dc.contributor.author刘建文
dc.contributor.authorJiao, YC
dc.contributor.author焦毓才
dc.contributor.authorZhang, QE
dc.contributor.author张乾二
dc.date.accessioned2012-05-09T02:35:43Z
dc.date.available2012-05-09T02:35:43Z
dc.date.issued2002
dc.identifier.citationCHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2002,21(5):557-561zh_CN
dc.identifier.issn0254-5861
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12326
dc.description.abstractSeveral isomers of sulfur clusters were acquired by means of geometry optimization and frequency calculations of the B3LYP DFT approach. According to the total energies, the most stable S-n(-) (n = 9similar to13) isomers are of helical configurations. The helical Sn- (n = 14similar to20) structures are also calculated. Most of the anionic clusters are of chain configurations that are completely different from those of the corresponding neutral and cationic clusters in which the ring clusters are in higher total energy.zh_CN
dc.language.isozhzh_CN
dc.publisherCHINESE JOURNAL STRUCTURAL CHEMISTRYzh_CN
dc.subjectanionic sulfur clusterszh_CN
dc.subjectisomerszh_CN
dc.subjectS-n(-)zh_CN
dc.subjectB3LYPzh_CN
dc.subjectdensity functionalzh_CN
dc.titleStructural stabilities of small cationic sulfur clusterszh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record