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 wave-function is studied by using a tight-binding approximation. In particular, we focus our attention on nanostructures having hexagonal shapes and D2h 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.
S. Evangelisti, G.L.Bendazzoli, A. Monari (2010). Electron Localizability and Polarizability in tight-binding graphene nanostructures. THEORETICAL CHEMISTRY ACCOUNTS, 126, 257-263 [10.1007/s00214-009-0700-3].
Electron Localizability and Polarizability in tight-binding graphene nanostructures
BENDAZZOLI, GIAN LUIGI;
2010
Abstract
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 wave-function is studied by using a tight-binding approximation. In particular, we focus our attention on nanostructures having hexagonal shapes and D2h 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.