Publication: An ab initio and AIM study on the molecular structure and stability of small CuxSy-1 clusters
All || By Area || By Year| 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. |
| Link | |
| 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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