Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)x

J. L. Brédas

doi:10.1016/0009-2614(85)80662-X

Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)_x

J. L. Brédas^*

^*Corresponding author for this work

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

8 Scopus citations

Abstract

We investigate the applicability of the valence effective Hamiltonian (VEH) pseudopotential method, which has been originally developed to study the electronic properties of hydrocarbon-based polymers, to systems involving bonds between heteroatoms such as S and N. Polysulfur nitride is chosen as a prototypical example. The VEH band structure of polysulfur nitride is found to reproduce very well previously published Hartree-Fock ab initio band structures. The VEH-calculated density of states is in excellent agreement with the XPS experimental spectrum.

Original language	English (US)
Pages (from-to)	119-123
Number of pages	5
Journal	Chemical Physics Letters
Volume	115
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(85)80662-X
State	Published - Mar 29 1985
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)x ",

abstract = "We investigate the applicability of the valence effective Hamiltonian (VEH) pseudopotential method, which has been originally developed to study the electronic properties of hydrocarbon-based polymers, to systems involving bonds between heteroatoms such as S and N. Polysulfur nitride is chosen as a prototypical example. The VEH band structure of polysulfur nitride is found to reproduce very well previously published Hartree-Fock ab initio band structures. The VEH-calculated density of states is in excellent agreement with the XPS experimental spectrum.",

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N2 - We investigate the applicability of the valence effective Hamiltonian (VEH) pseudopotential method, which has been originally developed to study the electronic properties of hydrocarbon-based polymers, to systems involving bonds between heteroatoms such as S and N. Polysulfur nitride is chosen as a prototypical example. The VEH band structure of polysulfur nitride is found to reproduce very well previously published Hartree-Fock ab initio band structures. The VEH-calculated density of states is in excellent agreement with the XPS experimental spectrum.

AB - We investigate the applicability of the valence effective Hamiltonian (VEH) pseudopotential method, which has been originally developed to study the electronic properties of hydrocarbon-based polymers, to systems involving bonds between heteroatoms such as S and N. Polysulfur nitride is chosen as a prototypical example. The VEH band structure of polysulfur nitride is found to reproduce very well previously published Hartree-Fock ab initio band structures. The VEH-calculated density of states is in excellent agreement with the XPS experimental spectrum.

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Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)_x

Abstract

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