Interação de glicina com grafeno: uma abordagem de modelagem molecular

• Ano de defesa: 2010
• Autor(a) principal: Carvalho, Arivaldo Cutrim
• Orientador(a): AZEVEDO, David Lima
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal do Maranhão
• Programa de Pós-Graduação: PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCET
• Departamento: DEPARTAMENTO DE FÍSICA/CCET
• País: Brasil
• Palavras-chave em Português: Grafeno; Glicina; Mecânica Molecular; Densidade Funcional da Densidade; Energia de ligação; Adsorção
• Palavras-chave em Inglês: Graphene; Glycine; Molecular Mechanics; Density Functional Theory; Bind Energy; Adsorption
• Área do conhecimento CNPq: Física da Matéria Condensada
• Link de acesso: http://tedebc.ufma.br:8080/jspui/handle/tede/1591

With the aim of the development of new nanodevices, there is great interest in understand the electronic properties of nanostructured materials. Above all, how to modify the electronic properties of nanostructures already well known in a controlled manner. With this goal, many methodologies and experiments has been developed. We studied the an entirely through computer simulation atomistic interaction of amino glycine with the surface of graphene using two methods, classical and quantum, for both modules use Materials Studio (Accelrys), and the Forcit Dmol3 states that are Art in atomistic simulations. From the classical point of view, we used force fields universal to describe the interactions, and the quantum point of view, the method of density functional. The methodology consisted basically realize a scan with glycine in different orientations on the surface of the graphene sheet grid in a considerable build a 3D map of potential interaction that enables us to accurately define where are enough sites and orientations of the amino acid glycine to more energetically favorable for adsorption. From the selection of the best candidates obtained from calculations in classical mechanics, we performed electronic structure calculations using the method DFT (Density Functional Theory) to estimate the binding energy and in that regime adsorption occurs. In addition, we obtained the electron density of the system and did Mulliken population analysis as well.