Nanorolos de nitreto de boro : um estudo por dinamica molecular classica / Boron nitride nanoscrolls : a classical molecular dynamics study

AUTOR(ES)

Eric Perim Martins

DATA DE PUBLICAÇÃO

2010

RESUMO

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

ASSUNTO(S)

simulação computacional nanoestruturas de nitreto de boro dinâmica molecular computational simulation boron nitreto nanoestru tures molecular dynamics

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