Ionization potentials and structures of small indium monoxide clusters

Autor:	Armando Navarro-Vázquez, Ewald Janssens, P. v. R. Schleyer, Sven Neukermans, Peter Lievens, Frederik Vanhoutte, Roger Silverans
Rok vydání:	2003
Předmět:	Chemistry Atoms in molecules General Physics and Astronomy Photoionization Mass spectrometry Ionization Physics::Atomic and Molecular Clusters Cluster (physics) Mass spectrum Density functional theory Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Spectroscopy
Zdroj:	The Journal of Chemical Physics. 118:5862-5871
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1555616
Popis:	We report a combined experimental and theoretical study of the structures and ionization potentials of small InNO clusters (N=1–8). The clusters are produced using a laser vaporization cluster source, laser ionized, and mass selectively recorded by a time-of-flight mass spectrometer. Threshold photoionization spectroscopy was performed using photon energies of 4.59–5.96 eV and 6.43 eV. Adiabatic and vertical ionization potentials were compiled from the photoionization efficiency curves. Remarkably low values were obtained for In3O and In7O. Geometric and electronic structures of the InNO and InNO+ clusters were computed with density functional theory using the hybrid B3LYP functional. The bonding in these clusters is analyzed by means of Bader’s atoms in molecules method. Calculated adiabatic and vertical ionization potentials are in good agreement with the experimental values.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4b9aec03430cd6161f2b2e24abf65e2b https://doi.org/10.1063/1.1555616 Zobrazit plný text záznamu