Artículo de revista
Minimal Molecular Models for the Study of Nanostructures
Fecha
2009-06Registro en:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, Volume: 6, Issue: 6, Pages: 1361-1369, 2009
1546-1955
Autor
Gómez Jeria, Juan
Institución
Resumen
The existence of a minimal molecular model to represent some electronic properties of nanostructures
is analyzed for several kinds of nanotubes and graphene surfaces by using the Extended
Hückel Theory. It is shown that the use of only the invariance of the electronic chemical potential
upon addition of basic units,used to define the minimal molecular model,is not entirely correct. We
must add at least the study of the energies and the nature and location of the frontier molecular
orbitals. All the results presented here indicate that Extended Hückel Theory is still a valuable tool for
the study of the electronic structure of molecular systems possessing great numbers of electrons.