The study of small nanoclusters may serve as a bridge between bulk materials and atomic structures. In these nanoclusters, the coexistence of different type of metals may give rise to interesting electronic, structural, chemical or catalytical properties. The study of the chemical bond in small clusters is a crucial issue to understand and predict the behaviour of nanomaterials of more realistic sizes.

The use of small clusters facilitates both experimental and theoretical analyses and, in particular, the study of metal dimers allows an in-depth analysis of their molecular properties without the presence of ligands that may complicate the interpretation of the experimental results and, at the same time, relieves the computational effort.

These nanoclusters are composed of nanoparticles that in some cases can be either homonuclear clusters or heteroatomic structures. In this vein, in this project we aim to study the electronic and structural properties of transition metal dimers, both homonuclear and heteronuclear, using quantum chemical methods such as CASSCF/CASPT2 and PNOF5.

Relevant publications:

F. Ruipérez, M. Piris, J. M Ugalde and J. M. Matxain “The natural orbital functional theory of the bonding in Cr2, Mo2 and W2“, Physical Chemistry Chemical Physics, vol.15, p.2055-2062, (2013) . DOI: 10.1039/C2CP43559D

K. R. Geethalakshmi, F. Ruipérez, S. Knecht, J. M. Ugalde, M. D. Morse, I. Infante, “An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools“, Physical Chemistry Chemical Physics, vol.14, iss.24, p.8732-8741, (2012) . DOI: 10.1039/C2CP40898H

F. Ruipérez, J. M. Ugalde, I Infante, “Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study“, Inorganic Chemistry, vol.50, iss.19, p.9219-9229, (2011) . DOI: 10.1021/ic200061h

F. Ruipérez, F. Aquilante, J. M. Ugalde, I. Infante, “Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface“, Journal of Chemical Theory and Computation, vol.7, iss.6, p.1640-1646, (2011) . DOI: 10.1021/ct200048z