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

Joseph Delhalle; Jean-Luc Bredas; Jean-Marie 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

Joseph Delhalle, Jean-Luc Bredas, Jean-Marie André

URPHYM

Research output: Contribution to journal › Article

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
Pages (from-to)	93-97
Number of pages	5
Journal	Chemical Physics Letters
Volume	78
DOIs	https://doi.org/10.1016/0009-2614(81)85560-1
Publication status	Published - 1981

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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.",

author = "Joseph Delhalle and Jean-Luc Bredas and Jean-Marie Andr{\'e}",

year = "1981",

doi = "10.1016/0009-2614(81)85560-1",

language = "English",

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pages = "93--97",

journal = "Chemical Physics Letters",

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T1 - Restricted Hartree-Fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium

AU - Delhalle, Joseph

AU - Bredas, Jean-Luc

AU - André, Jean-Marie

PY - 1981

Y1 - 1981

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.

U2 - 10.1016/0009-2614(81)85560-1

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

M3 - Article

SN - 0009-2614

VL - 78

SP - 93

EP - 97

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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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