An ab Initio and AIM Study on the Molecular Structure and Stability of Small CuxSy- Clusters
摘要：
The molecular structure of small CuxSy- anionic clusters, some of which are odd-electron species, was studied by combination of ab initio and atoms-in-molecules (AIM) calculations. It is found that covalent Cu−Cu bonding is weak, unstable and often is not realized, even though interatomic distances are found to be within the normal Cu−Cu bond range. Three new stable CuxSy- clusters are revealed. On the basis of the structure of the new isomers, the relationship between reactivity of CuxSy- ions with P4 and coordination of sulfur atoms in the clusters is established.
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DOI：
10.1002/chin.200403001
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年份：
2004
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2014
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