Abstract
Rational control of the luminescent properties of ligand-protected coinage metal clusters has long been pursued but remains challenging. Here we explore the crucial structural and electronic factors governing the fluorescence of a diphosphine-protected [Au13(dppe)5Cl2]3+ cluster by time-dependent density functional theory calculations. By substituting the central Au atom with group 5 to group 11 transition metal atoms, the emission wavelength is adjustable from red to blue, accompanied by enhanced fluorescence intensity compared with the undoped cluster. The evolution of light-emitting behavior upon doping and the corresponding roles of the dopant, Au cage, ligands, and their interplay are interpreted at the electronic structure level. In particular, strong dopant-Au cage interaction associated with large electron-hole overlap on the dopant are is a key factor to endow large emission energy and intensity. These theoretical results provide vital guidance for designing atomically precise nanoclusters with visible fluorescence and high quantum yield for practical uses.
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