Journal of Physical Chemistry A, Vol.115, No.11, 2332-2339, 2011
An ab Initio Study of van der Waals Potential Energy Parameters for Silver Clusters
We employ ab initio calculations of van der Waals complexes to study the potential energy parameters (C-6 coefficients) of van der Waals interactions for modeling of the adsorption of silver clusters on the graphite surface. Electronic structure calculations of the (Ag-2)(2), Ag-2-H-2, and Ag-2-C6H6 complexes are performed using a coupled cluster approach that includes single, double, and perturbative triple excitations (CCSD(T)), Moller-Plesset second-order perturbation theory (MP2), and spin-component-scaled MP2 (SCS-MP2) methods. Using the atom pair approximation, the C-6 coefficients for silver silver, silver hydrogen, and silver carbon atom systems are obtained after subtracting the energies of quadrupole-quadrupole interactions from the total electronic energy.