M. Vogel

Communication: Highest occupied molecular orbital–lowest unoccupied molecular orbital gaps of doped silicon clusters from core level spectroscopy

A method to determine band gaps of size-selected and isolated nanoparticles by combination of valence band and core-level photoionization spectroscopy is presented. This approach is widely applicable and provides a convenient alternative to current standard techniques for the determination of band gaps by optical or photoelectron spectroscopy. A first application to vanadium doped silicon clusters confirms a striking size-dependence of their highest occupied-lowest unoccupied molecular orbital gaps.

Maximum Spin Polarization in Chromium Dimer Cations as Demonstrated by X‐ray Magnetic Circular Dichroism Spectroscopy

X-ray magnetic circular dichroism spectroscopy has been used to characterize the electronic structure and magnetic moment of Cr2 (+) . Our results indicate that the removal of a single electron from the 4sσg bonding orbital of Cr2 drastically changes the preferred coupling of the 3d electronic spins. While the neutral molecule has a zero-spin ground state with a very short bond length, the molecular cation exhibits a ferromagnetically coupled ground state with the highest possible spin of S=11/2, and almost twice the bond length of the neutral molecule. This spin configuration can be interpreted as a result of indirect exchange coupling between the 3d electrons of the two atoms that is mediated by the single 4s electron through a strong intraatomic 3d-4s exchange interaction. Our finding allows an estimate of the relative energies of two states that are often discussed as ground-state candidates, the ferromagnetically coupled (12) Σ and the low-spin (2) Σ state.