The same in the bulk but different as clusters: X3Y3 (X=B, Al, Ga; Y=P, As)

Autor: Alexandrova, Anastassia N, Nechay, Michael R, Lydon, Brian R, Buchan, Daniel P, Yeh, Alex J, Tai, Ming-Hei, Kostrikin, Ivan P, Gabrielyan, Lilit
Rok vydání: 2013
Předmět:
Popis: Most binary materials formed by early group 13 and 15 elements are semiconductors identical in their structures and properties. We show that in the ultra-small cluster regime these materials are markedly different. Among X(X = B, Al, Ga; Y = P, As), lighter clusters are planar, and heavier clusters are compact and three-dimensional. The difference is owed to the interplay between covalency and delocalized non-directional bonding in these systems. If the sp-hybridization in the constituent elements is energetically affordable and leads to strong directional overlap, the bonding is covalent and the cluster is flat. Otherwise, the cluster is three-dimensional. © 2013 Elsevier B.V. All rights reserved.
Databáze: OpenAIRE