Icosahedral and ring-shaped allotropes of arsenic.
We predict the existence of two novel families of arsenic nanostructures: icosahedral cages and ring-shaped chains. Quantum chemical calculations on the cages, rings, and the experimentally known allotropes of arsenic suggest the nanostructures to be thermodynamically stable. The icosahedral cages are modifications of the gray allotrope of arsenic, while the ring-shaped chains are structurally related to the red allotrope of phosphorus. Comparisons between the analogous allotropes of arsenic and phosphorus show distinct differences. While phosphorus favors the ring-shaped chains over the icosahedral cages, large cages become favorable for arsenic. From the thermodynamical point of view, experimental preparation of the proposed families of arsenic nanostructures is expected to be viable.
Karttunen
Antti J
AJ
Department of Chemistry, University of Joensuu, P.O. Box 111, 80101 Joensuu, Finland.
Linnolahti
Mikko
M
Pakkanen
Tapani A
TA