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

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.
Authors:
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Publication Date:
OSTI Identifier:
1233790
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Physics Letters; Journal Volume: 588
Publisher:
Elsevier
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory