Bonding and energetics in small clusters of gallium and arsenic

Density functional theory is used to study the electronic, geometric, and bonding properties of small Ga_n, As_m, and Ga_nAs_m clusters with up to eight atoms. New ground state structures for many of these clusters are reported. Electronic states, stabilities, and charges are also reported and discussed in terms of the bonding in the clusters. © 2003 Wiley Periodicals, Inc. Heteroatom Chem 14:189–196, 2003; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.10127