Philippe Chatelain, Alessandro Curioni, et al.
Comput. Methods Appl. Mech. Eng.
Using the Car-Parrinello method, we have obtained unforeseen structures for the low-lying isomers of Si45 and other midsized Si clusters. They are formed by two shells of atoms, the outer one (cage) being fullerenelike and inner one (core) consisting of a few atoms saturating dangling bonds. These novel structures provide for the first time a consistent interpretation of the available experimental data, including the reactivity trends and the structural transition at a size of 25 atoms. © 1994 The American Physical Society.
Philippe Chatelain, Alessandro Curioni, et al.
Comput. Methods Appl. Mech. Eng.
Alessandro Curioni, Wanda Andreoni
JACS
Franco Cocchini, Thomas H. Upton, et al.
The Journal of Chemical Physics
Jaap M H. Kroes, Fabio Pietrucci, et al.
JCTC