Onset of Carbon−Carbon Bonding in Ta5Cy (y = 0−6) Clusters: A Threshold Photoionization and Density Functional Theory Study

Autor:	Jason F. Alvino, Viktoras Dryza, Gregory F. Metha
Rok vydání:	2010
Předmět:	Trigonal bipyramidal molecular geometry Crystallography Chemistry Reinforced carbon–carbon Cluster (physics) Density functional theory Prolate spheroid Photoionization Physical and Theoretical Chemistry Ionization energy Atomic physics Spectroscopy
Zdroj:	The Journal of Physical Chemistry A. 114:4080-4085
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp100118r
Popis:	We have used photoionization efficiency spectroscopy to determine ionization energies (IEs) of the gas-phase tantalum-carbide clusters Ta(5)C(y) (y = 0-6). The structures of the clusters observed in the experiment are assigned by comparing the experimental IEs with those of candidate isomers, calculated by density functional theory. Two competing geometries of the underlying Ta(5) cluster are found to be present in the assigned Ta(5)C(y) structures; either a "prolate" or "distorted oblate" trigonal bipyramid geometry. The onset of carbon-carbon bonding in the Ta(5)C(y) series is proposed to occur at y = 6, with the structure of Ta(5)C(6) containing two molecular C(2) units.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9298ec3f62bdbf44533af0e080885320 https://doi.org/10.1021/jp100118r Zobrazit plný text záznamu