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

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Résumé

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.
langue originaleAnglais
Pages (de - à)93-97
Nombre de pages5
journalChemical Physics Letters
Volume78
Les DOIs
Etat de la publicationPublié - 1981

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