6533b827fe1ef96bd12859d6

RESEARCH PRODUCT

Theoretical prediction of the electronic properties of silicon fullerenes

F. TomasR. CrespoM.c. Pigueras

subject

FullereneValence (chemistry)SiliconDopingchemistry.chemical_elementchemistry.chemical_compoundsymbols.namesakeBuckminsterfullerenechemistryChemical physicsIonizationElectron opticsPhysics::Atomic and Molecular ClusterssymbolsAtomic physicsHamiltonian (quantum mechanics)

description

Summary form only given. High symmetry silicon clusters present currently intense interest because of the possibility they present properties similar to those displayed by fullerenes. Thermodynamic studies have shown that the buckminsterfullerene structure of Si6o is much more stable than other suggested structures. We present here a detailed investigation of the structure and electronic properties of silicon cluster analogous to fullerenes. We have made use of AMI method to obtain reliable geometrical parameters. The calculated valence effective Hamiltonian (VEH) electronic structures are used to predict ionization potentials, electron affinities, HOMO-LUMO energy gaps and first allowed transitions. Several analogies and differences between silicon and carbon fullerenes are pointed out.

yearjournalcountryeditionlanguage
1994-01-01International Conference on Science and Technology of Synthetic Metals
https://doi.org/10.1109/stsm.1994.834997