Electron localizability and polarizability in tight-binding graphene nanostructures - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2010

Electron localizability and polarizability in tight-binding graphene nanostructures

Résumé

Graphene nanostructures are analyzed in the framework of the modern theory of conductivity (Resta in J Chem Phys 124:104104, 2006), and the metallic character of the systems is analyzed and discussed. The electronic wavefunction is studied by using a tight-binding approximation. In particular, we focus our attention on nanostructures having hexagonal shapes and D 2h symmetry. Band structure, specific (i.e., per-atom) polarizability and localizability (or localization tensor) have been numerically computed for several structures. The different behavior of the three parameters, is analyzed, as well as their usefulness in assesing the metal character of a system. A special emphasis is devoted to the discussion of the rather surprising behavior of the specific polarizability.

Dates et versions

hal-00873597 , version 1 (16-10-2013)

Identifiants

Citer

Stefano Evangelisti, Gian Luigi Bendazzoli, Antonio Monari. Electron localizability and polarizability in tight-binding graphene nanostructures. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.257-263. ⟨10.1007/s00214-009-0700-3⟩. ⟨hal-00873597⟩
40 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More