Modeling and simulations of porous inorganic nanotubes functionalization

Abstract

The modeling and computational simulation applied to materials science and technology and executed from electronic structure methods have assumed an important role not only in the aid of information and interpretations obtained from experimental research, but also on the possibility of rationally predicting the properties of materials, which has contributed to guide possible paths for applications in several areas of science.In this context, systems similar to those of carbon nanotubes is of particular interest, which has been the subject of research with a growing interest in the search for the most varied applications, which range from electronics to biomaterials.Due to the search for materials with similar morphology to graphene and carbon nanotubes, similar inorganic structures to graphene were synthesized, such as silicene, germanene, stanine, and hexagonal boron nitride. In particular, porous graphene (PG) has been synthesized and based on this observation, a new structure, called grafenylene (GP), which is a semiconductor, considered as an alternative to graphene. In this sense, based on these observations, the present project aims to develop theoretical models applying the Functional Density Theory to periodic models to analyze the structural properties and optical properties of nanotubes generated from surfaces similar to PG and GP for the ZnO, ZnS, GaN e TiO2, and compare the results obtained with their respective pore-free nanotubes, functionalizing them through interfaces with other systems of the same crystalline structure, such as, ZnO/GaN e, ZnO/ZnS and also by rare earth doping and adsorption of gases, such as NH3, NH2, CO e CO2. In the end, it is expected to determine a methodology for the functionalization and also to point out new properties or even those that can be intensified, thus being able to direct experimentalists and new applications. (AU)