The free atoms of the transition metals have an incomplete d shell in the ground state or in
excited states of small energy. The d electrons are responsible for the most interesting …

Within the last years, a fundamental understanding of nanoscaled materials has become a
tremendous challenge for any technical applications. For magnetic nanoparticles, the …

Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to
the small size of these pieces of matter, the properties of atomic clusters in general are …

The exact spectra of two electrons confined by two-dimensional and three-dimensional
quantum dots (2D and 3D QD's) with parabolic potentials are obtained. Using the present …

We report a systematic study of the structural and magnetic properties of free-standing
rhodium clusters (Rh N, 4<~ N<~ 2 6). The geometrical structures of the global minima and …

We have carried out ab initio calculations on clusters of Pd with 2-23, 55, and 147 atoms
using ultrasoft pseudopotential plane wave method and spin-polarized generalized gradient …

The ability to design and predict new phases in solid‐state chemistry remains a challenge.
However, experiment and theory have been working together in the last decade to find new …

First-principle density functional quantum chemical calculations are used to predict the
binding energies and lateral interactions of adsorbed atomic oxygen on Rh (100). The DFT …

The size and structural dependence of the magnetic properties of Rh N clusters (9⩽ N⩽ 55)
are studied by using a d-electron tight-binding Hamiltonian including Coulomb interactions …

The all-electron spin-polarized generalized gradient approximation to the density-functional
theory is used to determine the binding energies, ground-state structures, electronic …