Propiedades estructurales, electrónicas y ópticas de nanoestructuras basadas en plata: un enfoque cuanto-mecánico.

Abstract

A quantum mechanics study of the structural, electronic and optical properties of nanoribbons based on Silver (Ag) was carried out in this degree work, through the Time Dependent and Time independent Density Functional Theory. An Ag Nano tape with hydrogen (H) was constructed through the Gauss-View software and with the data obtained the parameters in Abinit were optimized, such as the dot grid k (ngkpt), the energy cut (ecut), the temperature (Tsmear) and Occop, and were selected as optimal to the values for which the most stable energy of the system is obtained. The density of states was determined to calculate the electronic properties (with a meshed of 60x1x1 and an energy of 25 Hartrees) and the structure of bands (with a meshed of 180x1x1).The optical properties were studied through the simulation of a beam of photons / electrons with energy less than 2 electron volts (eV) considering 3 incident particle moments. The results show that the silver Nano ribbon has a length of 12.81 angstroms and a width of 5.78 angstroms. The optimized parameters were Ngkpt 60x1x1, Ecut 25 Hartrees, Tsmear 0.1 and Occopt 7. The state density spectrum (TWO) indicates that the highest probability of finding electrons is in a range of -6 eV to 3 eV, the band structure shows that the material has metallic properties. The Plasmon resonance is detected between 0.5 to 1.5 eV, demonstrating that at incident moments close to the optical limit, a well-defined surface Plasmon is produced.