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We present our density functional results of the geometry, electronicstructure and dissociation energy of Ti_8C_12 dimer. We show that as opposed tothe currently held view that Ti_8C_12 are highly stable monodispersed clusters,the neutral Ti_8C_12 clusters form covalent bonds and form stable dimers. Wedetermine that the Ti atoms bond weakly (0.9 eV/bond) to organic ligands suchas ammonia. Alternatively the Met-Car dimer has a cohesive energy of 4.84 eV orapproximately 1.2 eV per bond. While Met-Car dimers are stable, formation ofthese dimers may be quenched in an environment that contains a significantpopulation of organic ligands. The ionization and dissociation energies of thedimer are of same order which prevents the observation of the dimer in the ionmass spectroscopy. The analysis of the vibrational frequencies show thelowest-energy structure to be dynamically stable. We also present infraredabsorption and Raman scattering spectra of the Ti_8C_12 dimer.Comment: 5 pages, 3 figures (Better quality figures available on request).  Physical Review B (Rapid Communication) (2002, in press

physical review. b, condensed matter

Stability, electronic structure, and vibrational modes of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>dimer

Stability, electronic structure, and vibrational modes of theTi8C12dimer