Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO) and (CrO) (n = 1-5): Photoelectron Spectroscopy and Density Functional Calculations.
Photoelectron spectroscopy has been conducted for a series of (CrO) (n = 1-5) clusters and compared with density functional calculations. Well-resolved photoelectron spectra were obtained for (CrO) (n = 1-5) at 193 nm (6.424 eV) and 157 nm (7.866 eV) photon energies, allowing for accurate measuremen...
| Published in: | Journal of the American Chemical Society Vol. 130; no. 15; pp. 5167 - 5178 |
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| Main Authors: | , , , |
| Format: | Article |
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American Chemical Society
4/16/2008
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=31800925&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 31800925 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 4/16/2008 vid: 130 iid: 15 pid: 997 pub: American Chemical Society artinfo: ui: 31800925 10.1021/ja077984d ppf: 5167 ppct: 11 formats: tig: atl: Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO) and (CrO) (n = 1-5): Photoelectron Spectroscopy and Density Functional Calculations. aug: au: Hua-Jin Zhai Shenggang Li Dixon, David A. Lai-Sheng Wang affil: Department of Physics, Washington State University, 2710 University Drive, Rich/and, Washington 99354, Chemical & Materials Sciences Division, Pacific Northwest National Laboratory, MS K8-88, P.O. Box 999, Richland, Washington 99352 Chemistry Department, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336 su: Photoelectrons Binding energy Density functionals Functional analysis Molecular orbitals Electronic excitation sug: subj: Photoelectrons Binding energy Density functionals Functional analysis Molecular orbitals Electronic excitation ab: Photoelectron spectroscopy has been conducted for a series of (CrO) (n = 1-5) clusters and compared with density functional calculations. Well-resolved photoelectron spectra were obtained for (CrO) (n = 1-5) at 193 nm (6.424 eV) and 157 nm (7.866 eV) photon energies, allowing for accurate measurements of the electron binding energies, low-lying electronic excitations for n = 1 and 2, and the energy gaps. Density functional and molecular orbital theory (CCSD(T)) calculations were performed to locate the ground and low-lying excited states for the neutral clusters and to calculate the electron binding energies of the anionic species. The experimental and computational studies firmly establish the unique low-spin, nonplanar, cyclic ring structures for (CrO) and (CrO) for n ≥ 3. The structural parameters of (CrO) are shown to converge rapidly to those of the bulk CrO crystal. The extra electron in (CrO) (n ≥ 2) is shown to be largely delocalized over all Cr centers, in accord with the relatively sharp ground-state photoelectron bands. The measured energy gaps of (CrO) exhibit a sharp increase from n = 1 to n = 3 and approach to the bulk value of 2.25 eV at n = 4 and 5, consistent with the convergence of the structural parameters. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2008 holdings: @attributes: islocal: N |
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