Global minima for transition metal clusters described by Sutton–Chen potentials

Alkali - metal ion in rare gas clusters : global minima 1

Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms interact with the Lennard–Jones potential, whereas the interaction between a neutral atom and an ion impurity is given by the Mason–Schamp potential. Starting...

Global minima for water clusters ( H 2 O ) n , n 6 21 , described by a five - site empirical potential

Candidate global minimum structures are reported for (H2O)n clusters for n 6 21 described by the rigid-body TIP5P potential. These structures are compared with previously published results for the related TIP4P potential, and with ab initio calculations at the MP2 level. The variation of the energy gap from the putative global minimum to the next-lowest structure as a function of system size is...

Global geometry optimization of silicon clusters described by three empirical potentials

Magnetic anisotropy of deposited transition metal clusters

We present results of magnetic torque calculations using the fully relativistic spin-polarized Korringa-Kohn-Rostoker approach applied to small Co and Fe clusters deposited on the Pt(111) surface. From the magnetic torque one can derive amongst others the magnetic anisotropy energy (MAE). It was found that this approach is numerically much more stable and also computationally less demanding tha...

BFW: a density functional for transition metal clusters.

Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an important property that can be used to identify and differentiate between clusters. Accurate calculation of these values is therefore vital. Previous attempts using a variety of DFT models have correctly predicted trends, but have relied on the use of scaling factors to compare to experimental IPs. In ...