Alloying dichalcogenolate-protected Ag<sub>21</sub> eight-electron nanoclusters: a DFT investigation
Franck Gam, Isaac Chantrenne, Samia Kahlal, Tzu‐Hao Chiu, Jian‐Hong Liao, C. W. Liu, Jean‐Yves Saillard
Abstract
-centered icosahedral core. In any case, the different structure types are all very close in energy. In all of them, three different alloying sites can be identified (central, icosahedral, peripheral) and calculations allowed the trends in heteroatom site occupation preference across the group 9-12 family to be revealed. These trends are supported by complementary experimental results. They were rationalized on the basis of electronegativity, potential involvement in the bonding of valence d-orbitals and atom size. TD-DFT calculations showed that the effect of doping on optical properties is sizable and this should stimulate research on the modulation of luminescence properties in the dithiolato and diseleno families of complexes.