Open AccessTOPOLOGICAL FEATURES OF THE ELECTRON DENSITY DISTRIBUTION IN COVELLITE: POSITION Cu1.
Author(s) -
A. I. Pogoreltsev,
В. Л. Матухин,
О. А. Сафонова,
А. Р. Шарипова,
Г. Н. Исламова,
Е. В. Шмидт,
D. A. Shulgin
Publication year - 2018
Publication title -
izvestiâ vysših učebnyh zavedenij. problemy ènergetiki
Language(s) - English
Resource type - Journals
eISSN - 2658-5456
pISSN - 1998-9903
DOI - 10.30724/1998-9903-2018-20-5-6-118-128
Subject(s) - quadrupole , electron density , ionic bonding , electron , covellite , position (finance) , topology (electrical circuits) , asymmetry , density functional theory , chemistry , materials science , condensed matter physics , atomic physics , physics , computational chemistry , copper , quantum mechanics , ion , mathematics , organic chemistry , chalcopyrite , finance , economics , combinatorics
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.