Gómez-Jeria, Juan S. (2009) Minimal Molecular Models for the Study of Nanostructures. Journal of Computational and Theoretical Nanoscience, 6 (6). p. 1361. ISSN 15461955
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Official URL: http://dx.doi.org/10.1166/jctn.2009.1185
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 π electrons.
|Subjects:||Physical Science > Nano objects|
|Deposited By:||M T V|
|Deposited On:||23 Nov 2009 12:42|
|Last Modified:||23 Nov 2009 12:42|
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