研究目的
Investigating the changes in structural and magnetic properties when the Si atoms of silicon clusters are gradually replaced by Cr atoms, focusing on the structures and magnetic properties of chromium-doped silicon clusters composed of 15 atoms (CrnSi15?n?).
研究成果
The most stable structure of CrSi14? is of C2v symmetry with the Cr atom encapsulated in a Si14 cage. Cr2Si13? has two isomers nearly degenerate in energy, and Cr3Si12? has a D6d symmetric wheel structure. The magnetic moments of CrSi14?, Cr2Si13?, and Cr3Si12? increase with the increasing number of Cr atoms in the clusters, mainly contributed by the surface Cr atoms.
研究不足
The study is limited to chromium-doped silicon clusters composed of 15 atoms (CrnSi15?n?, n = 1?3). The experimental resolution of the magnetic-bottle photoelectron spectrometer was about 40 meV at electron kinetic energy of 1 eV.
1：Experimental Design and Method Selection:
The study used size-selected anion photoelectron spectroscopy combined with density functional theory (DFT) calculations.
2：Sample Selection and Data Sources:
Cr?Si cluster anions were generated in a laser vaporization source by laser ablation of a rotating and translating disk target of the mixture of chromium and isotopically enriched silicon.
3：List of Experimental Equipment and Materials:
A home-built apparatus consisting of a laser vaporization cluster source, a time-of-flight mass spectrometer, and a magnetic-bottle photoelectron spectrometer was used.
4：Experimental Procedures and Operational Workflow:
The generated cluster anions were mass-analyzed with the time-of-flight mass spectrometer, selected with a mass gate, decelerated by a momentum decelerator, and crossed with the beam of another Nd:YAG laser in the photodetachment region.
5：Data Analysis Methods:
The electrons from photodetachment were energy-analyzed by the magnetic-bottle photoelectron spectrometer. The photoelectron spectra were calibrated with the spectra of Cu? and Au? taken at similar conditions.
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