Homogeneous Decomposition of Aryl- and Alkylimido Precursors for the Chemical Vapor Deposition of Tungsten Nitride: A Combined Density Functional Theory and Experimental Study.
MOCVD growth of tungsten nitride (WN) and tungsten carbonitride (WNC) thin films has been reported from the complexes CI(CHCN)W(NR) (1: R = Ph; 2: R = Pr; 3: R = CH). To evaluate the role of the imido substituent in film growth, gas-phase homogeneous decomposition of precursor molecules was investig...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 42; pp. 13781 - 13789 |
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| Autores principales: | , , , , , |
| Formato: | Artículo |
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American Chemical Society
10/25/2006
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=23003573&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 23003573 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: 10/25/2006 vid: 128 iid: 42 pid: 997 pub: American Chemical Society artinfo: ui: 23003573 10.1021/ja0621804 ppf: 13781 ppct: 8 formats: tig: atl: Homogeneous Decomposition of Aryl- and Alkylimido Precursors for the Chemical Vapor Deposition of Tungsten Nitride: A Combined Density Functional Theory and Experimental Study. aug: au: Yong Sun Won Young Seok Kim Anderson, Timothy J. Reitfort, Laurel L. Ghiviriga, Ion McElwee-White, Lisa affil: Department of Chemical Engineering, University of Florida Department of Chemistry, University of Florida su: Nitrides Tungsten Transition metal nitrides Thin films Density functionals Chemical decomposition sug: subj: Nitrides Tungsten Transition metal nitrides Thin films Density functionals Chemical decomposition ab: MOCVD growth of tungsten nitride (WN) and tungsten carbonitride (WNC) thin films has been reported from the complexes CI(CHCN)W(NR) (1: R = Ph; 2: R = Pr; 3: R = CH). To evaluate the role of the imido substituent in film growth, gas-phase homogeneous decomposition of precursor molecules was investigated using density functional theory (DFT) calculations. Computational results and NMR kinetics of acetonitrile exchange by 2 in solution verified that dissociation of the acetonitrile ligand should be facile for 1–3 in the temperature range used for film growth (>450 °C). A computational search for transition states for cleavage of W-CI bonds in the presence of H carrier gas was consistent with a σ-bond metathesis pathway. Natural bonding orbital (NBO) analysis and bond energy calculations indicated that 1 has a stronger N-C(imido) bond and a slightly weaker W-N bond than 2 and 3, suggesting a greater role for W-N bond cleavage in depositions from 1. These results are consistent with mass spectrometric fragmentation patterns from 1-3 and low nitrogen content in films deposited from 1 as compared to those from 2 and 3. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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