Ab initio model potential and molecular dynamics simulation of Ag6 clusters
Por:
Garzón I.L., Kaplan I.G., Santamaria R., Vaisberg B.S., Novaro O.
Publicada:
1 ene 1997
Resumen:
We present an approach to generate a model potential with parameters fitted to ab initio energetic surfaces. The potential includes two-, three- and four-body terms. Each of them consists of an exponential exchange and dispersion terms. The analytical form of the latter was taken from perturbation theory up to fourth order. We illustrate the present approach by constructing an ab initio model potential for the Ag6 cluster. A molecular dynamics simulation using this potential reveals interesting features in the isomerization of the C2v structure. A two step isomerization transition is observed First, at temperatures around 350 K, the cluster structures fluctuate between two-dimensional isomers. At higher temperatures (450 K), fast transitions occur between two- and three-dimensional cluster configurations. © Springer-Verlag 1997.
Filiaciones:
Garzón I.L.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 2681, Ensenada, Baja California, 22800, Mexico
Kaplan I.G.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado postal 20-364, México, D.F., 01000, Mexico
Santamaria R.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado postal 20-364, México, D.F., 01000, Mexico
Vaisberg B.S.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado postal 20-364, México, D.F., 01000, Mexico
Novaro O.:
Instituto de Física, Universidad Nacional Autónoma de México, Apartado postal 20-364, México, D.F., 01000, Mexico
|