On the theoretical construction of Nb2N2-based superatoms by external field strategies

Abstract By using the density functional theory calculations, two external fields, ligand field and the oriented external electric field (OEEF), were introduced to examine their capability in regulating electronic properties of the polymeric Nb2N2 cluster. The ligation strategy was observed to be able to dramatically lower the AIPs of the ligated Nb2N2 clusters forming superalkalis, while the OEEF was confirmed to have power in continuously and precisely modulating the EAs of Nb2N2 at will leading to the formation of superhalogens. These external fields are considered as novel strategies in superatom design, which may broaden the fundamental science of the superatom framework.