Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by
density functional theory calculations. The global minima were searched for by the ab initio …

Structural and magnetic properties of X12Y (X, Y=Fe⁠, Co, Ni, Ru, Rh, Pd, and Pt)
nanoalloys | The Journal of Chemical Physics | AIP Publishing Skip to Main Content …

Cobalt nanoparticles with diameters of 8 nm have recently shown promising performance for
biomedical applications. However, it is still unclear how the shape of cobalt clusters changes …

In this work, the adsorption energies and some of the main electronic properties of selected
biological molecules adsorbed onto a (TiO2) 20 cluster were studied. With this aim, Density …

Using a basin-hop** global optimization method, an exhaustive global search of the
potential energy surface (PES) of trimetallic Ag-Au-Pt clusters is performed at the empirical …

The physical properties of small rhodium clusters, Rh n, have been in debate due to the
shortcomings of density functional theory (DFT). To help in the solution of those problems …

Using the density-functional theory (DFT) with the generalized gradient approximation to
exchange and correlation, we compute the geometries, electronic structure, and related …

The crystalline structure of transition-metals (TM) has been widely known for several
decades, however, our knowledge on the atomic structure of TM clusters is still far from …

We performed density-functional-theoretical calculations of the silanediol-like molecules
adsorbed on (TiO 2) 20 tetrahedral-like clusters. We study the adsorption on the triangular …