This document summarizes a study of the effects of solvents and ligands on the energetics and optical properties of small gold clusters. Key findings include: - Ligand binding leads to more planar and stable geometries for Au4 and Au6 clusters. - The number and type of ligands affects cluster geometries and binding energies. More ligands decrease metal-ligand binding energy. - Ligands increase transition energies and oscillator strengths compared to bare clusters. Solvation effects partially mimic ligand effects on transition energies. - Relativistic and counterpoise corrections have small effects on cluster energies and properties.

1. Solvent and Ligand Influence on the Energetics and Optical Transitions in Small Gold ClustersLA-UR 09-031531,2 1,41,21,33SatyenderGoel, KirillA. Velizhanin, Andrei Piryatinski, Sergei Tretiak and Sergei A. Ivanov1Theoretical Division, 2Center for Nonlinear Studies, 3Center for Integrated Nano-Technologies, Los Alamos National Laboratory, New Mexico – 87545, 4NanoScience Technology Center, University of Central Florida, Orlando, FL 32826SVWN5