Superatomic and adsorption properties of Ni atom doped Au clusters

Due to their strong relativistic effects, Au clusters exhibit many unusual geometric structures. Among them, Au 7 − , Au 8 and Au 9 + have 18 valence electrons satisfying the magic numbers in the jellium model, respectively, but these three non-spherical clusters are not superatoms. In general, a si...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-05, Vol.23 (18), p.1946-1952
Hauptverfasser:	Liu, Qiman, Fan, Pei, Hu, Yunhu, Wang, Fengwu, Cheng, Longjiu
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon monoxide Cluster analysis Covalent bonds Density functional theory Donors (electronic) Doppler effect Electronic properties Electronic structure Electrons Genetic algorithms Jellium Lewis base Molecular orbitals Red shift Relativistic effects
Online-Zugang:	Volltext
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