Tesis
Nanorolos de nitreto de boro = um estudo por dinâmica molecular clássica
Boron nitride nanoscrolls : a classical molecular dynamics study
Registro en:
Autor
Martins, Eric Perim, 1985-
Institución
Resumen
Orientador: Douglas Soares Galvão Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin Abstract: In this work we report a study about the structural and dynamical properties of boron nitride nanoscrolls (BNNSs). BNNSs are nanostructures formed by rolling up boron nitride (BN) sheets into a spiral(papyrus)-like format.
Although carbon nanoscrolls (CNSs) have been observed experimentally synthesized using different techniques, up to this moment no experimental evidences for the existence of BNNSs have been reported.
We have carried out molecular dynamics simulations using the well known Universal Force Field (UFF) to investigate the stability and formation processes of BNNSs formed by rolling up BN layers of different sizes. Our results showed that stable structures can be formed with dynamics quite similar to the ones observed to CNSs. Possible synthetic routes to obtain BNNSs are also addressed Mestrado Física da Matéria Condensada Mestre em Física