Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

J. Delhalle; J. L. Brédas; J. M. André

doi:10.1016/0009-2614(81)85560-1

Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

J. Delhalle^*, J. L. Brédas, J. M. André

^*Corresponding author for this work

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

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Abstract

A restricted Hartree-Fock study of the posible structural modifications of an infinite model chain under the effect of doping is presented It is shown that the tendency to bond alternation decreases with dopina and that there exists an optimal dopant concentration at which almost regular electron distribution is attained and the electrical energy gap is minimized.

Original language	English (US)
Pages (from-to)	93-97
Number of pages	5
Journal	Chemical Physics Letters
Volume	78
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(81)85560-1
State	Published - Feb 15 1981
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(81)85560-1

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title = "Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium",

abstract = "A restricted Hartree-Fock study of the posible structural modifications of an infinite model chain under the effect of doping is presented It is shown that the tendency to bond alternation decreases with dopina and that there exists an optimal dopant concentration at which almost regular electron distribution is attained and the electrical energy gap is minimized.",

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AU - Delhalle, J.

AU - Brédas, J. L.

AU - André, J. M.

PY - 1981/2/15

Y1 - 1981/2/15

N2 - A restricted Hartree-Fock study of the posible structural modifications of an infinite model chain under the effect of doping is presented It is shown that the tendency to bond alternation decreases with dopina and that there exists an optimal dopant concentration at which almost regular electron distribution is attained and the electrical energy gap is minimized.

AB - A restricted Hartree-Fock study of the posible structural modifications of an infinite model chain under the effect of doping is presented It is shown that the tendency to bond alternation decreases with dopina and that there exists an optimal dopant concentration at which almost regular electron distribution is attained and the electrical energy gap is minimized.

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DO - 10.1016/0009-2614(81)85560-1

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JF - Chemical Physics Letters

IS - 1

ER -

Restricted hartree-fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

Abstract

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