Estudio de Métodos de Física Computacional y su Aplicación en Nanotecnología

Abstract

In the present work, computational physics methods and their application in nanotechnology are studied, specifically these tools were used to explore the genesis of Pyrogallol[4]arenes and the interaction of molecular hydrogen (H2) with rccc Methyl-Pyg[4]arenes functionalized with Li+, Na+ and Mg2+ cations, this investigation was carried out by quantum-mechanical calculations applying DFT (i.e., Density Functional Theory) at the B3LYP and B97D level of theory and two sets of basis functions 6-311G(d,p) and 6-311++G(d,p). In the first phase of the investigation the kinetic factors of R-Pyg[4]Ar (R = methyl and phenyl) self-assembly were evaluated in simplified models (i.e., dimers), studying the rotational bond by a 360° turn and every 20° the energies of each conformational isomer were obtained. In the second phase, the stability of the cations inside the methyl-Pyg[4]Ar cavity was analyzed, as well as the optimal position of H2 in the functionalized complex. Once the equilibrium geometry was obtained, the binding energy (BE) was calculated for each complex. The results show: in the first phase the convergence with the experimental data and in the second phase that the Mg-Methyl-Pyg[4]Ar is a potential nanostructure for H2 storage. It was also observed that the B97D functional is the best level of theory to refine the conventional DFT calculations.