Results of first-principles calculations on pure and doped aluminum clusters are analyzed using the electron localization function (ELF) to obtain a real-space representation of the electronic shell structure. Our results provide a quantitative analysis of the bonding nature and localization of charge in jelliumlike metal clusters and show that similar to atoms, ELF reproduces the electronic shell structure of clusters in real space.
Physical Review B
- Pub Date:
- May 2001
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Electronic and magnetic properties of clusters;
- Electron gas Fermi gas