Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2013

Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains

Résumé

The Peierls dimerization with associated metal-insulator transition is studied in a model systems with ab initio methods. These are chains and rings H N of hydrogen atoms treated by full CI using a minimal STO-3G atomic orbital basis for N = 6 to N = 14. We describe and discuss in some detail the potential energy surface governing Peierls' dimerization and study the localization tensor as the indicator of the metal-insulator transition. Results for linear chains and rings are compared.
Fichier non déposé

Dates et versions

hal-00874125 , version 1 (17-10-2013)

Identifiants

Citer

Emmanuel Giner, Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari. Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains. Journal of Chemical Physics, 2013, 138 (7), pp.074315/1-074315/8. ⟨10.1063/1.4792197⟩. ⟨hal-00874125⟩
42 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More