ESTUDIO DFT SOBRE LA ESTRUCTURA Y ENERGIA DE AGREGADOS DE BenGen(n = 1 ? 5) Y Be2nGen (n = 1 ? 4)

BACELO, DANIEL; FIORESSI, SILVINA

Buenos Aires

Congreso; XXXI Congreso Argentino de Química; 2016

Asociación Química Argentina

Cluster geometries and energies of BenGen (n = 1 ? 5) and Be2nGen (n = 1 ? 4) have been examined in theoretical electronic structure calculations. Structure optimizations were carried out using DFT B3LYP/6-31G(2df) and the energies of the optimum geometries were ordered in QCISD(T) calculations. Be and Ge bond to each other and to other atoms of their own kind, creating a great variety of low-energy clusters in a variety of structural types. Comparisons of the germanide clusters with previously explored silicide and carbide structures reveal some structural similarities, but the germanides have much more in common with the beryllium silicides than with the carbides. However, germanide clusters show a greater tendency to form cage-like structures with potential in technological applications