Origin of the core-level binding energy shifts in Au nanoclusters
Abstract
We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4 f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4 f shifts, which depend sensitively on the interatomic distances, coordination, and quantum confinement. They are identified and explained by the change of the on-site electrostatic potential.
- Publication:
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Physical Review B
- Pub Date:
- June 2017
- DOI:
- 10.1103/PhysRevB.95.245402
- arXiv:
- arXiv:1703.05067
- Bibcode:
- 2017PhRvB..95x5402T
- Keywords:
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- Condensed Matter - Mesoscale and Nanoscale Physics
- E-Print:
- 7 pages, 9 figures