Global minima of iron clusters described by Gupta potential

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...

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...

A STUDY OF SMALL VACANCY CLUSTERS IN IRON USING MANY BODY POTENTIAL

Computer simulation techniques are employed to obtain binding energies of 2,3 and 4 vacancy clusters in a -iron using the Finnis Sinclair many body potential. The results are compared with earlier pair potential calculations. The many body potential is found to be quite successful in simulating vacancy clusters

Global geometry optimization of silicon clusters described by three empirical potentials

Global Optimization of Morse Clusters by Potential Energy Transformations