화학공학소재연구정보센터
Chemical Physics Letters, Vol.686, 195-202, 2017
Organo-Zintl-based superatoms: [Ge-9(CHO)(3)] and [Ge-9(CHO)]
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 [Ge-9(R)(n)] [R = CHO; n = 1, 3] are close to that of chlorine (3.6 eV) and iodine (3.0 eV). A detailed study of the molecular orbitals of these complexes, when compared to those of Al-13, 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. (C) 2017 Elsevier B.V. All rights reserved.