Density functional study of structures and electronic properties of small molybdenum clusters

A.S. FUENTES; V. FERRARESI CUROTTO; M. B. LÓPEZ; R. PIS DIEZ; E. A. CASTRO

Buenos Aires

Workshop; Workshop "Research trends in clusters, biomolecules and materials", Eighth Giambiagi Winter School (Part A); 2006

Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires

During the last two decades, the structural and electronic properties of atomic clusters of different types and sizes have become a focus of interest of many experimental and theoretical studies. Atomic clusters are systems that contain from several up to several thousand atoms and exhibit properties between those of isolated atoms or molecules and solid-state materials. They are important both from fundamental point of view of application. Their role is crucial in investigating the transition from molecular to bulk behaviour, but also they play an important role in industrial applications, such as catalysis, or in production of novel materials. In this work, we investigate the Mon clusters in the small size regime, with the cluster size from 2 to 5 atoms. Both the geometry and the spin state are optimized for the dimmer, trimer, tetramer and pentamer. Equilibrium geometric, electronic configurations and binding energies of the stable conformers are reported. The calculations were performed using the hybrid density functional method including Becke’s three-parameter nonlocal exchange functional with the correlation functional of Lee-Yang-Parr (B3LYP) as in the Gaussian03 suite of programs. The electrons for Mo were explicitly considered within the LANÑ2DZ, LANL2MB basit set and pseudopotentials.