Electronic structure of thiospinel minerals: results from MO calculations.

D. J. Vaughan; J. A. Tossell

Electronic structure of thiospinel minerals: results from MO calculations.

Earth and Environmental Sciences - Academic & Research

Research output: Contribution to journal › Article › peer-review

Abstract

Molecular orbital calculations, which use the SCF-Xalpha scattered-wave cluster method, modelled the electronic structures of three sulphides. These minerals are linnaeite (Co₃S₄), carrollite (CuCo₂S₄), and greigite (Fe₃S₄) . These molecular orbital models seem to explain their conductivity, and Pauli paramagnetism. -K.A.R.

Original language	English
Pages (from-to)	1250-1253
Number of pages	4
Journal	American Mineralogist
Volume	66
Issue number	11-12
Publication status	Published - 1981

Cite this

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title = "Electronic structure of thiospinel minerals: results from MO calculations.",

abstract = "Molecular orbital calculations, which use the SCF-Xalpha scattered-wave cluster method, modelled the electronic structures of three sulphides. These minerals are linnaeite (Co3S4), carrollite (CuCo2S4), and greigite (Fe3S4) . These molecular orbital models seem to explain their conductivity, and Pauli paramagnetism. -K.A.R.",

author = "Vaughan, \{D. J.\} and Tossell, \{J. A.\}",

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T1 - Electronic structure of thiospinel minerals

T2 - results from MO calculations.

AU - Vaughan, D. J.

AU - Tossell, J. A.

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N2 - Molecular orbital calculations, which use the SCF-Xalpha scattered-wave cluster method, modelled the electronic structures of three sulphides. These minerals are linnaeite (Co3S4), carrollite (CuCo2S4), and greigite (Fe3S4) . These molecular orbital models seem to explain their conductivity, and Pauli paramagnetism. -K.A.R.

AB - Molecular orbital calculations, which use the SCF-Xalpha scattered-wave cluster method, modelled the electronic structures of three sulphides. These minerals are linnaeite (Co3S4), carrollite (CuCo2S4), and greigite (Fe3S4) . These molecular orbital models seem to explain their conductivity, and Pauli paramagnetism. -K.A.R.

UR - https://www.scopus.com/pages/publications/0019696950

M3 - Article

AN - SCOPUS:0019696950

SN - 0003-004X

VL - 66

SP - 1250

EP - 1253

JO - American Mineralogist

JF - American Mineralogist

IS - 11-12

ER -

Electronic structure of thiospinel minerals: results from MO calculations.

Abstract

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