期刊
NANOSCALE
卷 5, 期 20, 页码 9620-9625出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3nr01852k
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资金
- Engineering and Science Research Council (EPSRC)
- COST action Nanoalloys as Advanced Materials-from Structure to Properties and Applications, including COST STSM [MP0903, MP0903-240712-021238]
- ERC-Advanced Grants SEPON project
- Funding Program for Next Generation World Leading Researchers (NEXT Program) [GR-003]
- Advantage West Midlands (AWM)
- European Regional Development Fund
- EPSRC [EP/K000128/1]
- Cineca Supercomputing Center (Bologna, Italy)
- Engineering and Physical Sciences Research Council [EP/G070326/1, EP/K000128/1] Funding Source: researchfish
- EPSRC [EP/K000128/1, EP/G070326/1] Funding Source: UKRI
In this study we report a direct, atomic-resolution imaging of calcined Au24Pd1 clusters supported on multiwall carbon nanotubes by employing aberration-corrected scanning transmission electron microscopy. Using gold atoms as mass standards, we confirm the cluster size to be 25 +/- 2, in agreement with the Au24Pd1(SR)(18) precursor used in the synthesis. Concurrently, a Density-Functional/Basin-Hopping computational algorithm is employed to locate the low-energy configurations of free Au24Pd1 cluster. Cage structures surrounding a single core atom are found to be favored, with a slight preference for Pd to occupy the core site. The cluster shows a tendency toward elongated arrangements, consistent with experimental data. The degree of electron transfer from the Pd dopant to Au is quantified through a Lowdin charge analysis, suggesting that Pd may act as an electron promoter to the surrounding Au atoms when they are involved in catalytic reactions.
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