9(CHO)3] and [Ge9(CHO)]]]>

摘要

Graphical abstract Display Omitted Highlights ? Organo-Zintl cluster derived from group 14 Zintl ion Ge9 4? and Ge9 2? with CHO as ligand. ? Organo-Zintl Cluster [Ge9(CHO)3], [Ge9(CHO)] are mimicking the properties of halogens. ? Stability of these clusters have been analysed in terms of Jellium shell closer model and Wade-Mingos rule. ? The molecular orbitals of these organo-Zintl clusters are similar to the chorine and iodine elements. ? These clusters are also mimicking the properties of Al13 cluster, a well-known superatom. Abstract A systematic study, based on density functional theory and different hybrid functionals for exchange-correlation potential, shows that the electron affinities of organo-zintl clusters [Ge9(R) n ] [R=CHO; n =1, 3] are close to that of chlorine (3.6eV) and iodine (3.0eV). A detailed study of the molecular orbitals of these complexes, when compared to those of Al13 ?, Cl? and I?, confirm that they behave as superatoms, mimicking the chemistry of halogens. This study expands the scope of superatoms by including a new class of pseudo-halogens based on ligated organo-Zintl ions. ]]>