Towards gold shells shaped by carbon cores: From a gold cage to a core–shell aurocarbon

A new aurocarbon species, C10Au18, is investigated in terms of its geometry, stability, charge distribution and properties involving changes of the electronic and charge state. The system consists of a carbon-radical core inside a gold shell. The property variations upon adding the carbon molecular ‘dopant’ to the gold cage cluster of equivalent geometry are analyzed via isolating the effects of the shell shape change and core influence. The charge distribution in the system exhibits interesting, sometimes counterintuitive features. An approximate splitting of the total binding energy into the in-shell and core–shell components is attempted, indicating comparable values for both.