6533b85efe1ef96bd12c05c1
RESEARCH PRODUCT
VEH electronic structure of Si60
Enrique OrtíFrancisco TomásM.c. PiquerasR. Cresposubject
Valence (chemistry)ChemistryBand gapMechanical EngineeringMetals and AlloysElectronic structureCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic Materialssymbols.namesakeMechanics of MaterialsAtomic electron transitionMaterials ChemistrysymbolsIonization energyAtomic physicsHamiltonian (quantum mechanics)description
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation on the electronic structure of Si60. The VEH one-electron energy level distribution calculated for Si60 is used to predict the ionization potential (7.86 eV), electron affinity (6.62 eV) and HOMO-LUMO energy gap (1.24 eV) of Si60. We also report the first allowed electronic transitions of Si60. The results are compared with other theoretical levels and with those calculated for C60.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-11-01 | Synthetic Metals |