Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 121, Issue 21, Pages -Publisher
WILEY
DOI: 10.1002/qua.26776
Keywords
holmium doping; magnetic moment; photoelectron spectroscopy; silicon clusters
Categories
Funding
- National Natural Science Foundation of China [21863007]
- Science and Technology Plan Project in Inner Mongolia [JH20180633]
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The structural growth pattern of medium-sized holmium-doped silicon nanoclusters was systematically probed through computational and experimental comparisons. The involvement of holmium atoms led to larger magnetic moments in the nanoclusters, with HoSi16- being suggested as the most suitable building block for new functional nanomaterials.
The structural growth pattern of medium-sized holmium-doped silicon nanoclusters HoSin0/- (n = 10-18) was systematically probed by means of unbiased structure searches and double-hybrid density functionals. The identified global minima of the nanoclusters have been confirmed by comparing the calculated spectral properties such as photoelectron spectroscopy, adiabatic electron affinities and vertical detachment energies with the experimental data. The structural evolution reveals Ho-linked configuration for neutral and anionic nanoclusters (starting from n = 10 and 12, respectively). In this configuration, the linker Ho atom connects two small silicon sub-clusters. The nanoclusters starting from n = 16 prefer the configuration in which Ho atoms reside in the center of Si-cluster. The natural population analysis interprets the involvement of 4f electron of Ho atom in bonding. The participation in bonding has been traced by a transition of an electron from 4f to 5d orbital. This also results in larger magnetic moments (4 and 5 mu(B)) than that of an isolated Ho atom. The HoSi16- nanocluster has good thermodynamic and moderate chemical stabilities as corroborated by average bond energy analysis, highest occupied molecular orbital-lowest unoccupied molecular orbital gap, and chemical bonding, thus suggesting it the most appropriate building block for new functional nanomaterials.
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