Orthogonal tight-binding molecular-dynamics simulations of silicon clusters - art. no. 045404

Orthogonal tight-binding molecular-dynamics methods are employed for descri bing small silicon clusters. Results obtained from the calculations of two different sets of tight-binding parameters are compared with one another an d with those previously calculated using nonorthogonal tight-binding scheme s and ab initio methods. Comparing the resulting cohesive energies and bond lengths, it is concluded that the orthogonal tight-binding matrix elements and repulsive potentials need to include the radial cutoff up to fourth-ne ighbor distance in diamond structure in order to reproduce ab initio result s.