Thermochemistry of gas-phase species relevant to titanium nitride CVD
Conference
·
OSTI ID:95424
- Sandia National Labs., Livermore, CA (United States)
- Sandia National Labs., Albuquerque, NM (United States)
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}.
- Research Organization:
- Sandia National Labs., Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 95424
- Report Number(s):
- SAND--95-8636; CONF-9505243--1; ON: DE95014353
- Country of Publication:
- United States
- Language:
- English
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