Topic
Rationalize structural and electronic properties of monovalent metal clusters and benchmark low-level methods
Scope
- The minimum reasonable scope is to consider Li4 clusters in all possible spin states.
- Important geometries include: tetrahedron, squeezed tetrahedron (antiprism), square, diamond (rhombus), and also other deformations of the tetrahedron (C3v) and square (rectangle).
- Low-lying electronic states of Li4 tetrahedron include [Monari08]: 3T1, 1T2, 1E, 1A1, 5A2 (see also Bilbao server).
- Important reference energies are global minimum energy of Li4 and double energy of Li2 molecule.
- Key geometrical parameters are Li-Li distances.
- Benchmark your methods against published energies and distances for the ground states of the following Li4 configurations: isolated Li2 molecules, diamond, square singlet and triplet, squeezed tetrahedron triplet, tetrahedron in all spins.
- Important articles: [Danovich16,Verdicchio12,Monari08,Blanc92].
- At which size metal clusters become similar to bulk metals?
- Compare QM and MM models.
- What about charged states?
- Explain results in terms of 4c4e model. See these slides.
References