Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster
Citations Over TimeTop 10% of 2016 papers
Abstract
The structures and electronic properties of low-energy neutral and anionic Mgn (n = 3-20) clusters have been studied by utilizing a widely adopted CALYPSO structure searching method coupled with density functional theory calculations. A large number of low-energy isomers are optimized at the B3PW91 functional with the 6-311+G(d) basis set. The optimized geometries clearly indicate that a structural transition from hollow three-dimensional configurations to filled-cage-like structures occurs at n = 16 for both neutral and anionic clusters. Based on the anionic ground state structures, photoelectron spectra are simulated using time-dependent density functional theory (TD-DFT) and compared with experimental results. The good agreement validates that the current ground state structures, obtained from the symmetry-unconstrained searches, are true global minima. A detailed chemical bonding analysis distinctly indicates that the Mg17 cluster is the first neutral locally π-aromatic homonuclear all-metal cluster, which perfectly satisfies Hückel's well-known 4N + 2 rule.
Related Papers
- → High-resolution 1H homonuclear dipolar recoupling NMR spectra of biological solids at MAS rates up to 67kHz(2009)64 cited
- → A general method for diagonal peak suppression in homonuclear correlated NMR spectra by spatially and frequency selective pulses(2013)32 cited
- → Selective measurements of long-range homonuclear J-couplings in solid-state NMR(2013)18 cited
- → Model predictions of the dissociation energies of homonuclear and heteronuclear diatomic molecules of two transition metals(1980)63 cited
- → Homonuclear Three-Dimensional NMR of Biomolecules(2007)