Cover Image, Volume 35, Issue 13


Abstract

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Ligand-protected metal clusters are difficult to describe within density functional theory due to the need to treat the electronic structure of the cluster, possible charge-transfer between the ligands and the cluster, and weak ligand–ligand interactions. On page 986 (DOI: 10.1002/jcc.23578), Doreen Mollenhauer and Nicola Gaston demonstrate the use of an appropriate, stepwise benchmarking process that accounts for the non-additivity of these different contributions to stability and catalytic activity. The performance of density functional theory is thereby tested for gold phosphine clusters and their different components, with increasing system size, open and closed shell systems, and for different charged states.

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