6533b873fe1ef96bd12d4bdb

RESEARCH PRODUCT

AM1 prediction of the equilibrium geometry of Si60

Enrique OrtíM.c. PiquerasFrancisco TomásR. Crespo

subject

Bond lengthSiliconChemistryComputational chemistryCluster (physics)General Physics and AstronomyMoleculeThermodynamicschemistry.chemical_elementElectronic structureRadiusPhysical and Theoretical ChemistryEquilibrium geometry

description

Abstract AM1 calculations have been carried out to determine the equilibrium geometry of Si 60 . The predicted I h geometry shows that bonds may be clearly identified as single (2.297 A) or aromatic (2.092 A). Several analogies and differences between Si 60 and C 60 are pointed out. Especially remarkable is the bigger size of the Si 60 cluster, which is predicted to have a radius 2 A larger than that of the C 60 cluster. Results are compared to other levels of theory.

yearjournalcountryeditionlanguage
1993-10-01Chemical Physics Letters
https://doi.org/10.1016/0009-2614(93)89150-g