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Competition Between Linear And Cyclic Structures In Monochromium Carbide Clusters Crcn- And Crcn (N=2-8): A Photoelectron Spectroscopy And Density Functional Study, Hua-Jin Zhai, Lai-Sheng Wang, P. Jena, G. L. Gutsev, C. W. Bauschlicher Jr.

Physics Publications

Photoelectron spectroscopy (PES) is combined with density functional theory (DFT) to study the monochromium carbide clusters CrC−n and CrCn (n=2–8). Well-resolved PES spectra were obtained, yielding structural, electronic, and vibrational information about both the anionic and neutral clusters. Experimental evidence was observed for the coexistence of two isomers for CrC−2, CrC−3, CrC−4, and CrC−6. Sharp and well-resolved PES spectra were observed for CrC−n (n=4,6,8), whereas broad spectra were observed for CrC−5 and CrC−7. Extensive DFT calculations using the generalized gradient approximation were carried out for the ground and low-lying excited states of all the CrC−n and CrCn species, as well …