The study of nanomaterials has consolidated as a new revolution in the scientific environment. Among the most investigated nanostructures currently are the derivatives of carbon and hexagonal boron nitride (h-BN). Graphene for example it is a hexagonal two-dimensional lattice formed only by carbon atoms. In this sense, we investigated the formation energy and the electronic structure of a graphene plane, a h-BN plane, as well as, four nanocones, with disclination of 60° each, two of them derived from graphene and two derived from h-BN. These investigations were made through the SIESTA Code, a free software that uses first-principles methods, based on Density Functional Theory (DFT), as a parameter for its execution. From observations it was possible to identify which nanostructures showed greater stability, depending on the atomic organization of their respective crystal lattices. In the investigated nanomaterials we realized that both the formation energy per atom and the electron density varied noticeably in function of the different atomic arrangements. Regarding the electrical conductivity, the structures researched presented good agreement with the literature, thus reaffirming the applicability of these nanomaterials in electronic devices.
Comments: 11 Pages.
[v1] 2019-07-15 13:45:40
Unique-IP document downloads: 5 times
Vixra.org is a pre-print repository rather than a journal. Articles hosted may not yet have been verified by peer-review and should be treated as preliminary. In particular, anything that appears to include financial or legal advice or proposed medical treatments should be treated with due caution. Vixra.org will not be responsible for any consequences of actions that result from any form of use of any documents on this website.
Add your own feedback and questions here:
You are equally welcome to be positive or negative about any paper but please be polite. If you are being critical you must mention at least one specific error, otherwise your comment will be deleted as unhelpful.