0000000000608609
AUTHOR
F. Tomas
Theoretical prediction of the electronic properties of silicon fullerenes
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 tr…
Theoretical characterization of the electronic structure of polymeric systems combining disilanylene and /spl pi/-conjugated units
Summary form only given. Polymeric organosilicon systems are in the forefront of research, due to their intriguing properties (semiconducting behavior, photoconduction, non-linear optical properties, and thermo- and piezochromism). The fundamental skeletons of most of these polymers consist of a /spl sigma/-electron network formed by silicon-silicon bonds. Recently, polymeric organosilicon systems containing a regular alternation of a disilanylene unit and carbon /spl pi/-conjugated moiety as phenylene, ethynylene, or ethenylene have been synthesized. The purpose of this contribution is to perform a detailed study of the electronic structure of polymers containing alternated disilanylene an…