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Publication: An ab initio and AIM study on the molecular structure and stability of small CuxSy-1 clusters

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Title An ab initio and AIM study on the molecular structure and stability of small CuxSy-1 clusters
Authors/Editors* Boris Ni, James R. Kramer, and Nick H. Werstiuk
Where published* Journal of Phys. Chem. A
How published* None
Year* 2003
Volume 0
Number 0
Pages
Publisher
Keywords Mono-anionic copper(I) sulfide complexes, DFT, AIM, molecular structures, bonding.
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Abstract
The molecular structure of small CuxSy-1 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 inter-atomic distances are found to be within the normal Cu-Cu bond range. Three new stable CuxSy-1 clusters are revealed. Based on the structure of the new isomers, the relationship between reactivity of CuxSy-1 ions with P4 and coordination of sulfur atoms in the clusters is established.
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