期刊
NANOSCALE
卷 11, 期 27, 页码 12878-12888出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9nr03233a
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资金
- DFG [SCHA 885/15-1]
- EPSRC [EP/L000202]
- Slovak Research and Development Agency [APVV-15-0105]
- Austrian Science Fund (FWF) within the LiseMeitner fellowship [M 2364]
- Austrian Science Fund (FWF) [M2364] Funding Source: Austrian Science Fund (FWF)
- EPSRC [EP/R029431/1] Funding Source: UKRI
We present molecular beam electric deflection experiments on neutral gold-doped tin clusters. The experimental SnNAu (N = 6-16) cluster beam profiles are interpreted by means of classical trajectory simulations supplied, with cluster structures generated by a genetic algorithm based on density functional theory. The combined experimental and theoretical analysis confirms that at least nine tin atoms are necessary to form a cage that is capable of encapsulating a gold atom, with high symmetry only marginally distorted by the gold atom. Two-component DFT calculations reveal that for some clusters spin-orbit effects are necessary to properly describe these species. Partial charge analysis methods predict the presence of charge transfer effects from the tin host to the dopant, resulting in a negatively charged gold atom.
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