Métodos Semi-Empíricos: princípios básicos e aplicações

• Ano de defesa: 2015
• Autor(a) principal: Bretanha Neto, Nelson [UNESP]
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Estadual Paulista (Unesp)
• Palavras-chave em Português: Semi-Empirical Methods; Computer simulation; Heat of formation; Métodos Semi-Empíricos; Simulação computacional; Calor de formação
• Link de acesso: http://hdl.handle.net/11449/132417

In this work we investigate the effects of the presence of heteroatoms on a “supercoronene” sheet (C58H18 molecule used as a molecular model for graphene). Specifically, we used the semiempirical method PM6 as implemented in MOPAC2012® software to study several (formation) energy curves. The energy curves were obtained by positioning a carbon atom over a “supercoronene” sheet in which there is a heteroatom (this was done for three different structures: C57H18Si, C57H18Ge and C57H18Sn). In this context, the effect of these heteroatoms on the electronic density distributions, as well as their effect on HOMO and LUMO orbitals were also investigated.