Thermochemistry of gas-phase species relevant to titanium nitride CVD

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In this work, three different ab initio methods are used to predict bond dissociation enthalpies (BDE) and atomization energies for TiCl{sub n} (n = 1-4) and Ti(NH{sub 2})n (n = 1-4) compounds, as well as for the complex TiCl{sub 4}:NH{sub 3}. There is considerable variation in the predicted BDES, even for highly electron-correlated methods. However, bond-additivity corrections applied to coupled-cluster calculations at the CCSD(T) level, expected to be the most reliable of the three methods, yield Ti-Cl BDEs in good agreement with experimental results. An experimental estimate of the TiCl{sub 4} BDE is also reported that is consistent with the ... continued below

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17 p.

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Allendorf, M.D.; Janssen, C.L.; Colvin, M.E.; Melius, C.F.; Nielsen, I.M.B.; Osterheld, T.H. et al. June 1, 1995.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Livermore, CA (United States)
    Place of Publication: Livermore, California

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In this work, three different ab initio methods are used to predict bond dissociation enthalpies (BDE) and atomization energies for TiCl{sub n} (n = 1-4) and Ti(NH{sub 2})n (n = 1-4) compounds, as well as for the complex TiCl{sub 4}:NH{sub 3}. There is considerable variation in the predicted BDES, even for highly electron-correlated methods. However, bond-additivity corrections applied to coupled-cluster calculations at the CCSD(T) level, expected to be the most reliable of the three methods, yield Ti-Cl BDEs in good agreement with experimental results. An experimental estimate of the TiCl{sub 4} BDE is also reported that is consistent with the ab initio results and recent experiments by others indicating that the TiCl{sub 3} heat of formation reported in the JANAF Tables is too low. Finally, the predicted BDEs indicate that the gas-phase reaction of TiCl{sub 4} and NH{sub 3} to form the complex Cl{sub 4}Ti:NH{sub 3} is exothermic by 17 kcal mol{sub {minus}1}. In addition, decomposition of the complex to form Cl{sub 3}TiNH{sub 2} and HCl is endothermic by 20 kcal mol{sup {minus}1}.

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17 p.

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OSTI as DE95014353

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  • Process control, diagnostics and modeling in semiconductor manufacturing, Reno, NV (United States), 22-26 May 1995

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  • Other: DE95014353
  • Report No.: SAND--95-8636
  • Report No.: CONF-9505243--1
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 95424
  • Archival Resource Key: ark:/67531/metadc794775

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  • June 1, 1995

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  • Dec. 19, 2015, 7:14 p.m.

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  • June 23, 2016, 12:24 p.m.

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Allendorf, M.D.; Janssen, C.L.; Colvin, M.E.; Melius, C.F.; Nielsen, I.M.B.; Osterheld, T.H. et al. Thermochemistry of gas-phase species relevant to titanium nitride CVD, article, June 1, 1995; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc794775/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.