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- Title
Structural, bonding, and superhalogen properties of Au<sub>4</sub>X<sub>4</sub><sup>−/0</sup> (X = F, Cl, Br, and I) clusters.
- Authors
Lu, Sheng-Jie; Wu, Li-Shun; Lin, Feng
- Abstract
The structural, bonding, and superhalogen properties of Au4X4−/0 (X = F, Cl, Br, and I) clusters were investigated by density functional theory calculations. Our results found that Au4F4−, Au4Cl4−, and Au4Br4− have similar cyclic arrangements, spectral, and superhalogen features, and Au4I4− has a D4h symmetric planar ring-like structure, while Au4X4 neutrals all adopt a D2d symmetric quasi-planar eight-membered ring. Bond lengths, Wiberg bond orders, molecular orbital, ELF, and PDOS analyses suggest that the Au–I and Au–Au bonding in Au4X4−/0 are weak involving both covalent and ionic contributions. The nucleus-independent chemical shift, aromatic stabilization energy, and multicenter bond index calculations suggest that Au4I4− has significant aromaticity.
- Subjects
GOLD; MOLECULAR orbitals; DENSITY functional theory; CHEMICAL bond lengths; BOND index funds; AROMATICITY
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, Vol 138, Issue 4, pN.PAG
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-019-2442-1