Thermochemistry of gas-phase species relevant to titanium nitride CVD [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Defense, 1995.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: 17 pages : digital, PDF file
Additional Creators:: Sandia National Laboratories, United States. Department of Defense, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

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(NH₂)n (n = 1-4) compounds, as well as for the complex TiCl₄:NH₃. 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 TiCl₄ BDE is also reported that is consistent with the ab initio results and recent experiments by others indicating that the TiCl₃ heat of formation reported in the JANAF Tables is too low. Finally, the predicted BDEs indicate that the gas-phase reaction of TiCl₄ and NH₃ to form the complex Cl₄Ti:NH₃ is exothermic by 17 kcal mol{sub −1}. In addition, decomposition of the complex to form Cl₃TiNH₂ and HCl is endothermic by 20 kcal mol{sup −1}.

Report Numbers:

E 1.99:sand--95-8636
E 1.99: conf-9505243--1
conf-9505243--1
sand--95-8636

Subject(s):

Materials Science

Other Subject(s):

Note:

Published through SciTech Connect.
06/01/1995.
"sand--95-8636"
" conf-9505243--1"
"DE95014353"
Process control, diagnostics and modeling in semiconductor manufacturing, Reno, NV (United States), 22-26 May 1995.
Allendorf, M.D.; Ho, P.; Colvin, M.E.; Melius, C.F.; Osterheld, T.H.; Janssen, C.L.; Nielsen, I.M.B.

Funding Information:

AC04-94AL85000

View MARC record | catkey: 14449373