The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation

The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation

Geometry optimization of the mixed SinRe (n=12, 16, 20, 24, 28, 32, 36, and 40) cages with doublet, quartet, and sextet spin configurations is carried out systematically at the UHF/LanL2DZ level. Equilibrium structures, total energies, and stabilities of Re@Sin cages are presented and discussed. The...

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Bibliographic Details
Main Authors: Zhao Run-Ning, Chen Rui, Lin Fan, Sun Zhen-Wu
Format: Article
Language:English
Published: De Gruyter 2019-06-01
Series:Main Group Metal Chemistry
Subjects:
ab initio calculation
stabilities
geometries
cages
transition metal
Online Access:https://doi.org/10.1515/mgmc-2019-0009

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