期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 13, 期 8, 页码 1931-1939出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c00007
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资金
- National Natural Science Foundation of China [22103001]
- Foundation of Distinguished Young Scientists of Anhui Province
- Natural Science Foundation of Anhui Province [2108085QB64]
- Natural Science Research Project for Colleges and Universities of Anhui Province [KJ2019A0009]
Cluster assembling is a hot topic in nanochemistry. This study theoretically predicts stable ligand-protected tri- and tetra-superatomic clusters and a gold nanowire, which have similar geometric and electronic structures to simple molecules.
Cluster assembling has been one of the hottest topics in nanochemistry. In certain ligand- protected gold clusters, bi-icosahedral cores assembled from Au-13 superatoms were found to be analogues of diatomic molecules F-2, N-2, and singlet O-2, respectively, in electronic shells, depending upon the super valence bond (SVB) model. However, challenges still remain for extending the scale in cluster assembling via the SVB model. In this work, ligand-protected tri- and tetra-superatomic clusters composed of icosahedral M@Au-12 (M = Au, Pt, Ir, and Os) units are theoretically predicted. These clusters are stable with reasonable highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps and proven to be analogues of simple triatomic (Cl-3(-), OCl2, O-3, and CO2) and tetra-atomic (N C-C N, and Cl-C C-Cl) molecules in both geometric and electronic structures. Moreover, a stable cluster-assembling gold nanowire is predicted following the same rules. This work provides effective electronic rules for cluster assembling on a larger scale and gives references for their experimental synthesis.
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