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Structural and bonding properties of gas-phase M4C6 (M = Cu, Ag, and Au) clusters and their anions.
- Source :
-
Molecular Physics . Sep2022, Vol. 120 Issue 17, p1-10. 10p. - Publication Year :
- 2022
-
Abstract
- The structural and bonding properties of gas-phase M4C6 (M = Cu, Ag, and Au) clusters and their anions have been investigated by quantum chemical calculations. Theoretical results indicate that the lowest-energy isomers of Cu4C6−/0 clusters possess ring-like configurations. The binding motifs in the most stable isomers of Ag4C6−/0 and Au4C6−/0 clusters adopt similar linear cumulenic chain-shaped configurations. The chemical bonding analysis indicates that the M4C6−/0 (M = Cu, Ag, and Au) complexes have σ plus π double delocalized bonding characters and the C atoms exhibit strong covalent bonding interactions, especially for Ag4C6−/0 and Au4C6−/0 clusters. The molecular orbital analysis shows that M4C6 neutrals have shell-closed electronic structures with large HOMO−LUMO gaps, indicating that their high stability and chemical inertness. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 120
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 160300993
- Full Text :
- https://doi.org/10.1080/00268976.2022.2110169