Modelos de química quântica aplicados à nanoestruturas

Abstract

Considering the remarkable versatility of nanostructures on generating compounds with varied and well-defined geometry, to study models that include elements of differential geometry seems to be a natural path. On this perspective, one of the possible analysis is the use of extrinsic Hamiltonians, which incorporate elements of the ambient that contains the physical system in the form of a potential term. This work aim to study the confinemnt on bidimensional structures (planes, cylinders, spheres and cones), to explore its Hamiltonians, energy spectra and seeks relationships with physical and chemical properties of equivalent nanomaterials via computational simulation. We present computational simulated electron density results that are consistent with the theoretical models, and we explore an application in the acidity-basicity control of nanostructures using their curvature.