NDLI: Electron-density distribution in CuFeS$_{2}$ as determined by $^{63,65}$Cu NMR in an internal magnetic field

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Electron-density distribution in CuFeS$_{2}$ as determined by $^{63,65}$Cu NMR in an internal magnetic field

Content Provider	Springer Nature Link
Author	Pogoreltsev, A. I. Gavrilenko, A. N. Matukhin, V. L. Korzun, B. V. Schmidt, E. V.
Copyright Year	2013
Abstract	NMR spectra of $^{63,65}$Cu in an internal magnetic field were studied experimentally. The electric field gradient (EFG) at Cu nuclei in chalcopyrite CuFeS$_{2}$ was evaluated ab initio by using a cluster approach. Calculations were carried out in the framework of the self-consistent field restricted open-shell Hartree–Fock method (SCF-LCAO-ROHF). The largest cluster for which calculations were carried out had the formula Cu$_{9}$Fe$_{10}$S$_{28}$ $^{ n }$ (R ~ 6 Å, 47 atoms), where n is the cluster charge. The best agreement of the quadrupole parameters (quadrupole frequency ν$_{Q}$ and EFG tensor asymmetry parameter η) that were determined experimentally (ν$_{Q}$ = 1.29 MHz, η = 0.34) and were calculated (ν$_{Q}$ = 1.40 MHz, η = 0.50) was obtained for the cluster Cu$_{9}$Fe$_{10}$S$_{28}$ $^{−4}$. Maps of electron-density distribution in the neighborhood of the Cu quadrupolar nucleus were built for the cluster Cu$_{9}$Fe$_{10}$S$_{28}$ $^{−4}$. It was suggested based on an analysis of the obtained electron-density distribution that the bond in chalcopyrite is not covalent. The energy-level diagram that was calculated in the ROHF high-spin approximation defined rather well chalcopyrite as a semiconductor with a very narrow LUMO–HOMO gap and was consistent with the notion of chalcopyrite as a gapless semiconductor.
Starting Page	351
Ending Page	356
Page Count	6
File Format	PDF
ISSN	00219037
Journal	Journal of Applied Spectroscopy
Volume Number	80
Issue Number	3
e-ISSN	15738647
Language	English
Publisher	Springer US
Publisher Date	2013-07-04
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	resonance spectroscopy nuclear magnetic resonance in an internal magnetic field electric field gradient quadrupole parameters ab initio electronic structure calculations electron-density distribution Atomic/Molecular Structure and Spectra Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Condensed Matter Physics

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