Title of article :
The same in the bulk but different as clusters: X3Y3 (X = B, Al, Ga; Y = P, As)
Author/Authors :
Alexandrova، نويسنده , , Anastassia N. and Nechay، نويسنده , , Michael R. and Lydon، نويسنده , , Brian R. and Buchan، نويسنده , , Daniel P. and Yeh، نويسنده , , Alex J. and Tai، نويسنده , , Ming-Hei and Kostrikin، نويسنده , , Ivan P. and Gabrielyan، نويسنده , , Lilit، نويسنده ,
Abstract :
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 X3Y3 (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.
