Potenciais reativos e simulação de sistemas nanoscópicos

Abstract

In this work we analyze reactive potentials (Terso, Brenner, AIREBO, COMB and ReaxFF) and investigate some structures derived from graphene, with nanotube architecture, they are: Biphenylene Carbon (BPC), Porous Graphene (PG) and Octographene (OG) with di erent chirality. Each of these derivatives of graphene nanotubes has three types: armchair, zigzag and chiral, with the exception that OG has only two types: chiral and non-chiral. The ReaxFF parameters were more suitable for the purposes of this study. We use classical molecular dynamics (MD) to simulate a gradual increase of temperature (noting the bonds dissociation) and vibrational spectra of these structures. The structures which is BPC based, had part of their chemical bonds dissociated at temperatures around 1500 K and collapse to 1800 K, followed by structures derived from OG which dissociated at 2500 K and collapsed to 2700 K, the PG showed bond breaks around 3000 K and collapse to 3300 K. When we analyzed the vibrational spectra, PG structures showed well de ned frequency peaks as compared with OG and BPC

Na presente disserta c~ao analisamos potenciais reativos (Terso, Brenner, AIREBO, COMB e ReaxFF) e investigamos algumas estruturas derivadas de grafeno, com arquitetura de nanotubos, s~ao elas: Carbono Bifenileno (BPC), Grafeno Poroso (PG) e Octografeno (OG) com diferentes quiralidades. Cada um desses nanotubos derivados de grafeno possui tr es tipos: armchair, zigzag e chiral, com exce c~ao do OG que possui apenas dois tipos: chiral e n~ao-chiral. Os par ametros do ReaxFF se mostraram mais adequados para os prop ositos desta pesquisa. Utilizamos din amica molecular (DM) cl assica para simular um aumento gradativo de temperatura (observando as quebras de liga c~oes) e o espectro de vibra c~oes destas estruturas. As estruturas que tem como base o BPC, tiveram parte de suas liga c~oes qu micas dissociadas a temperaturas por volta de 1500 K e colapso a 1800 K, seguidas das estruturas derivadas do OG que dissociaram a 2500 K e colapsaram a 2700 K, as de PG apresentaram as quebras de liga c~oes por volta de 3000 K e colapso a 3300 K. Com rela c~ao aos espectros de vibra c~oes, as estruturas de PG apresentaram picos de frequ encia bem de nidos se comparados com as de OG e BPC