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2004
Theory
C 1000
50- 001
Spontaneous Gas-Phase Generation of Needle-Shaped Clusters which Violate the
Isolated Square Rule: A Facile Road to GaN Nanorods? — Quantum chemical
calculations at the B3LYP level of theory reveal that needle-shaped [HGaNH]n
(n = 7—16) oligomers which violate the isolated square rule are more stable than cage
isomers. The needle-shaped oligomer with n = 16 is predicted to be exceptionally stable
at low temperatures. The clusters may be possible intermediates involved in the
gas-phase generation of GaN nanoparticles. It is predicted that spontaneous growth of
GaN oligomers is thermodynamically favorable. Laser-assisted generation of GaN
nanorods at low-temperature conditions appears to be feasible. — (TIMOSHKIN*, A.
Y.; SCHAEFER, H. F. I.; J. Am. Chem. Soc. 126 (2004) 38, 12141-12154; Dep.
Chem., St. Petersburg State Univ., St. Petersburg 198904, Russia; Eng.) —
W. Pewestorf
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