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- Title
Theoretical studies of structural, electronic, and magnetic properties for small V<sub>2</sub>F<sub>n</sub><sup>0,−</sup> (2 ≤ n ≤ 7) clusters using first-principles calculations.
- Authors
Zhong, Si-Ying; Wu, Shao-Yi; Peng, Li; Chen, Gui-Jun; Zhang, Qing; Chen, Xiao-Hong
- Abstract
The structural, electronic, and magnetic properties of V2Fn0,− (2 ≤ n ≤ 7) clusters are investigated by using density functional theory (DFT) calculations. The spin multiplicities of the lowest isomers of the optimized V2Fn0,− (2 ≤ n ≤ 7) clusters are generally high, and V2F6 exhibits the highest stability. The largest electron affinity (≈ 4.976 eV) of V2F7 among the systems may reflect superhalogen nature of this cluster. The polarizability analysis reveals that V2F2− or V2F5− cluster has the largest or smallest polarizability anisotropy invariant, corresponding to the strongest or weakest anisotropic response to the external field, respectively. The total magnetic moments of mixed V2Fn0,− clusters are in the range of 3–7 μB, mainly arising from the local magnetic moments of V atoms with unfilled 3d shell. The atoms at the symmetrical positions of the clusters have the same magnetic moments. As for the calculated IR and Raman spectra, the larger number n of F atoms of the clusters is associated with the more vibration peaks, with the highest peaks largely attributable to the stretching vibrations of F atoms.
- Subjects
MAGNETIC properties; METAL clusters; MAGNETIC moments; DENSITY functional theory; ELECTRON affinity; RAMAN spectroscopy
- Publication
Journal of Nanoparticle Research, 2019, Vol 21, Issue 5, pN.PAG
- ISSN
1388-0764
- Publication type
Article
- DOI
10.1007/s11051-019-4537-y