A face-sharing bi-icosahedral model for Al₂₃⁻.
نویسندگان
چکیده
A face-sharing bi-icosahedral motif is proposed as a candidate structure of the magic cluster, Al23(-), on the basis of DFT calculations. The structure can be viewed as a quasi-molecule made of two Al13 (D3d) superatoms with an open electronic configuration via constructive overlap of 1F and 2P superatomic orbitals. A face-sharing tri-icosahedral motif is also predicted for Al33(-).
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عنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 16 39 شماره
صفحات -
تاریخ انتشار 2014