title: Copper-carbon cluster CuC3: structure, infrared frequencies, and isotopic scrambling.
abstract: Copper-carbon clusters, formed by dual Nd/YAG laser vaporization, have been trapped in solid Ar at 12 K and investigated by infrared spectroscopy. Density functional calculations of a number of possible molecular structures for Cu/carbon clusters have been performed, and their associated vibrational harmonic mode frequencies and dissociation energies have been determined with a 6-311++G(3df) basis set using both B3LYP and MPW1PW91 functionals. Both computations and (13)C-isotopic substitution experiments indicate that new bands observed at 1830.0 and 1250.5 cm(-1) are due to the asymmetric and symmetric CC stretching modes, respectively, in the near-linear CuC3(X(2)A') cluster. Photoinduced (12/13)C-isotopic scrambling in Cu(12/13)C3 clusters has also been observed. The mechanism for the photoscrambling is shown to involve the formation of a bicyclic CuC3 isomer.
authors.affiliation: Department of Chemistry and Center for Chemical Physics, University of Florida, Gainesville, Florida 32611-7200, USA.
authors.forename: Jan
authors.initials: J
authors.lastname: Szczepanski
authors.forename: Yun
authors.initials: Y
authors.lastname: Wang
authors.forename: Martin
authors.initials: M
authors.lastname: Vala