Tiziana Mordasini, Alessandro Curioni, et al.
ChemBioChem
The structural properties of GanAsn, GanPn, and AlnAsn clusters, n=25, are determined using the Car-Parrinello method. These Iab initioP results show the existence of a critical size for the advent of alternating arrangements of cations and anions in the case of Ga compounds, in agreement with current interpretations of reactivity measurements. The constant presence of severe undercoordination with respect to the bulk is found in agreement with indications from photoabsorption data on InP. The influence of bond ionicity and size mismatch on the structures of the monatomic isoelectronic clusters is clarified. The effects of temperature are also investigated through simulations of hot (melted) clusters. © 1992 The American Physical Society.
Tiziana Mordasini, Alessandro Curioni, et al.
ChemBioChem
J.V. Harzer, B. Hillebrands, et al.
Journal of Magnetism and Magnetic Materials
Sharee J. McNab, Richard J. Blaikie
Materials Research Society Symposium - Proceedings
Frank Stem
C R C Critical Reviews in Solid State Sciences