A. Pogoreltsev, V. Matukhin, O. Safonova, A. Sharipova, G. N. Islamova, E. Shmidt, D. Shulgin
{"title":"TOPOLOGICAL FEATURES OF THE ELECTRON DENSITY DISTRIBUTION IN COVELLITE: POSITION Cu1.","authors":"A. Pogoreltsev, V. Matukhin, O. Safonova, A. Sharipova, G. N. Islamova, E. Shmidt, D. Shulgin","doi":"10.30724/1998-9903-2018-20-5-6-118-128","DOIUrl":null,"url":null,"abstract":"The synthesized sample of covellite was investigated by NQR 63,65Cu methods. The experimentally determined values of the quadrupole frequency νQ and the asymmetry parameter η have been used to study the distribution of electron density in the region of the quadrupole nuclei in position Cu1. It is found that Cu-S bond in position Cu1 is ionic, and the gap LUMO-HOMO decreases with increasing temperature.","PeriodicalId":33495,"journal":{"name":"Izvestiia vysshikh uchebnykh zavedenii Problemy energetiki","volume":"57 6 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2018-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Izvestiia vysshikh uchebnykh zavedenii Problemy energetiki","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.30724/1998-9903-2018-20-5-6-118-128","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The synthesized sample of covellite was investigated by NQR 63,65Cu methods. The experimentally determined values of the quadrupole frequency νQ and the asymmetry parameter η have been used to study the distribution of electron density in the region of the quadrupole nuclei in position Cu1. It is found that Cu-S bond in position Cu1 is ionic, and the gap LUMO-HOMO decreases with increasing temperature.