Investigation of the Temperature Dependence of the NQR Parameters in Covellite

A.I. Pogoreltsev; V.L. Matuhin; Elena V. Gazeeva; E.V. Schmidt; D.A. Shulgin

doi:10.4028/www.scientific.net/MSF.845.69

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HomeMaterials Science ForumMaterials Science Forum Vol. 845Investigation of the Temperature Dependence of the...

Investigation of the Temperature Dependence of the NQR Parameters in Covellite

Abstract:

By a method NQR ^63,65Cu the synthesized standard of covellite was studied. The experimental values of quadrupole frequency ν_Q and parameter of asymmetry η were used for research of distribution of electronic density and Laplacian of the electron density in area of quadrupole kernel in position of Cu1. It is set that connection of Cu - S in position of Cu1 is mainly ionic tipe, and size of gap of LUMO - HOMO diminishes with the increase of temperature.

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Periodical:

Materials Science Forum (Volume 845)

Pages:

69-72

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.845.69

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Online since:

March 2016

Authors:

A.I. Pogoreltsev, V.L. Matuhin*, Elena V. Gazeeva, E.V. Schmidt, D.A. Shulgin

Keywords:

Ab Initio Calculations of the Electronic Structure, Electric Field Gradient (EFG), Electron Density Distribution, Nuclear Quadrupole Resonance NQR, Quadrupole Parameters

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References

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