Theoretical studies of the effect of hydrogen-hydrogen interactions on the structural and dynamical properties of metal/hydrogen clusters

摘要

Using a combination of ground state, equilibrium, and dynamical Monte Carlo methods, we examine the role of hydrogen-hydrogen interactions on selected structural and time-dependent properties of hydrogen containing metal clusters. Equilibrium simulations include studies of the classical and quantum-mechanical geometries and energetics for embedded atom potential models of both the ground states and low-lying structural isomers of NinH2 and PdnH2 clusters (4 less than or equal to n less than or equal to 9). In addition to these time-independent investigations, we utilize dynamical path integral methods to characterize the effects of hydrogen-hydrogen interactions on the hydrogen vibrational lineshapes in these systems. (C) 1998 American Institute of Physics. [S0021-9606(98)03606-X]. [References: 40]