Numerical Study of the Zirconium Oxide System

REFERENCES

• Ushakov , S.V. and Navrotsky , A. 2005 . Appl. Phys. Lett. , 87 : 164103
   Google Scholar
• Pitcher , M.W. , Ushakov , S.V. , Navrotsky , A. , Woodfield , B.F. , Li , G. , Boerio-Goates , J. and Tissue , B.M. 2005 . J. Am. Ceram. Soc. , 88 : 160 samples 036C and 008D
   Web of Science ®Google Scholar
• Munoz , M.C. , Gallego , S. , Beltrán , J.I. and Cerdá , J. 2006 . Surf. Sci. Reports , 61 : 303 – 344 .
   Web of Science ®Google Scholar
• Wang , Y.M. , Li , Y.S. and Mitchell , K.A.R. 1995 . Surf. Sci. , 342 : 272 – 280 .
   Google Scholar
• Wang , Y.M. , Li , Y.S. and Mitchell , K.A.R. 1995 . Surf. Sci. , 343 : L167
   Google Scholar
• Tian , G. , Huang , J.-B. , Wang , T. , He , H. and Shao , J. 2005 . Appl. Surf. Sci. , 239 : 201 – 208 .
   Google Scholar
• Sun , Y.-M. , Lozano , J. , Ho , H. , Park , H.J. , Veldman , S. and White , J.M. 2000 . Appl. Surf. Sci. , 161 : 115 – 122 .
   Google Scholar
• Hubbard , K.J. and Schlom , D.G. 1996 . J. Mater. Res. , 11 : 2757
   Web of Science ®Google Scholar
• Cassir , M. , Goubin , F. , Bernay , C. , Vernoux , P. and Lincot , D. 2002 . Appl. Surf. Sci. , 193 : 120 – 128 .
   Google Scholar
• Karlsson , P.G. , Richter , J.H. , Blomquist , J. , Uvdal , P. , Grehk , T.M. and Sandell , A. 2007 . Surf. Sci. , 601 : 1008 – 1018 .
   Google Scholar
• Benali , B. , Herbst , M. , Gallet , G.I. , Huntz , A.M. and Andrieux , M. 2006 . Appl. Surf. Sci. , 253 : 1222 – 1226 .
   Google Scholar
• Zhao , Q. , Wang , X. and Cai , T. 2004 . Appl. Surf. Sci. , 225 : 7 – 13 .
   Google Scholar
• Dudeck , D. , Yanguas-Gil , A. , Yubero , F. , Cotrino , J. , Espinós , J.P. , de la Cruz , W. and González-Elipe , A.R. 2007 . Surf. Sci. , 601 : 2223 – 2231 .
   Web of Science ®Google Scholar
• Han , J.H. , Gao , G. , Widjaja , Y. , Garfunkel , E. and Musgrave , C.B. 2004 . Surf. Sci. , 550 : 199 – 212 .
   Google Scholar
• Meinel , K. , Eichler , A. , Schindler , K.-M. and Neddermeyer , H. 2004 . Surf. Sci. , 562 : 204 – 218 .
   Google Scholar
• Jung , C.-H. , Koyama , M. , Kubo , M. , Imamura , A. and Miyamoto , A. 2005 . Appl. Surf. Sci. , 244 : 644 – 647 .
   Google Scholar
• Finke , T. , Bindler , K. , Eisele , U. , Sebbar , N. , Rutz , L. and Bockhorn , H. 2009 . cfi/Ber.DKG , 86 ( 13 )
   Google Scholar
• Salahub , D.R. and Zerner , M.C. , eds. 1989 . The Challenge of d and f Electrons , Washington, , D.C : ACS .
   Google Scholar
• Parr , R.G. and Yang , W. 1989 . Density-Functional Theory of Atoms and Molecules , Oxford : Oxford Univ. Press .
   Google Scholar
• Dichfield , R. , Hehre , W.J. and Pople , J.A. 1971 . J. Chem. Phys. , 54 : 724
   Google Scholar
• Krishnan , R. , Binkley , J.S. , Seeger , R. and Pople , J.A. 1980 . J. Chem. Phys. , 72 : 650
   Web of Science ®Google Scholar
• Becke , A.D. 1993 . J. Chem. Phys. , 98 : 5648
   Web of Science ®Google Scholar
• Lee , C. , Yang , W. and Parr , R.G. 1988 . Phys. Rev. B , 37 : 785
   PubMed Web of Science ®Google Scholar
• Montgomery , J.A. , Ocherski , J.W. and Petersson , G.A. 1994 . J. Chem. Phys. , 101 : 5900
   Web of Science ®Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2004 . J. Phys. Chem. A , 108 ( 40 ) : 8353 – 8366 .
   Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2005 . Int. J. Chem. Kinet. , 37 : 633 – 648 .
   Web of Science ®Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2005 . J. Phys. Chem. A , 109 : 2233 – 2253 .
   PubMed Web of Science ®Google Scholar
• Gaussian 98 (Revision A.11) , Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Zakrzewski , V.G. , Montgomery , J.A. Jr. , Stratmann , R.E. , Burant , J.C. , Dapprich , S. , Millam , J.M. , Daniels , A.D. , Kudin , K.N. , Strain , M.C. , Farkas , O. , Tomasi , J. , Barone , V. , Cossi , M. , Cammi , R. , Mennucci , B. , Pomelli , C. , Adamo , C. , Clifford , S. , Ochterski , J. , Petersson , G.A. , Ayala , P.Y. , Cui , Q. , Morokuma , K. , Salvador , P. , Dannenberg , J.J. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Cioslowski , J. , Ortiz , J.V. , Baboul , A.G. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Gomperts , R. , Martin , R.L. , Fox , D.J. , Keith , T. , Al-Laham , M.A. , Peng , C.Y. , Nanayakkara , A. , Challacombe , M. , Gill , P.M.W. , Johnson , B. , Chen , W. , Wong , M.W. , Andres , J.L. , Gonzalez , C. , Head-Gordon , M. , Replogle , E.S. and Pople , J.A. 2001 . Pittsburgh, Pennsylvania, , USA : Gaussian, Inc .
   Google Scholar
• Gaussian 98 http://www.gaussian.com/index.htm (http://www.gaussian.com/index.htm)
   Google Scholar
• Foresman , J.B. 1993 . Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian , 1st , Edited by: Frisch , A. Pittsburg, Pennsylvania, USA : Gaussian .
   Google Scholar
• Lee , J.S. 2007 . J. Chem. Phys. , 127 : 085104
   Google Scholar
• Tao , J. , Perdew , J.P. , Staroverov , V.N. and Scuseria , G.E. 2003 . Phys. Rev. Lett. , 91 ( 14 ) : 146401
   PubMed Web of Science ®Google Scholar
• Ernzerhof , M. and Scuseria , G.E. 1999 . J. Chem. Phys. , 110 : 5029
   Web of Science ®Google Scholar
• Scott , A.P. and Radom , L.J. 1996 . Phys. Chem. , 100 : 16502
   Web of Science ®Google Scholar
• Hehre , W. , Radom , L. , Schleyer , P.R. and Pople , J.A. 1986 . Ab Initio Molecular Orbital Theory , New York : John Wiley & Sons .
   Google Scholar
• Curtiss , L.A. , Raghavachari , K. , Redfern , P.C. and Stefanov , B.B. 1998 . J. Chem. Phys. , 108 ( 2 ) : 692
   Google Scholar
• Redfern , P.C. , Zapol , P. , Curtiss , L.A. and Raghavachari , K. 2000 . J. Phys. Chem. A , 104 : 5850
   Web of Science ®Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2008 . Int. J. Chem Kinet. , 40 : 583 – 604 .
   Google Scholar
• Warnatz , J. 1984 . Combustion Chemistry , Edited by: Gardiner , W.C. Jr. New York : Springer-Verlag .
   Google Scholar
• Knyazev , V.D. and Slagle , I.R. 1996 . J. Phys. Chem. , 100 : 16899 – 16911 .
   Web of Science ®Google Scholar
• Krasnoperov , L.N. , Chesnokov , E.N. , Stark , H. and Ravishankara , A.R. 2004 . J. Phys. Chem. A , 108 : 11526 – 11536 .
   Google Scholar
• Friedrichs , G. , Herbon , J.T. , Davidson , D.F. and Hanson , R.K. 2002 . Phys. Chem. Chem. Phys. , 4 : 5778 – 5788 .
   Web of Science ®Google Scholar
• Sebbar , N. , Bozzelli , J.W. and Bockhorn , H. 2008 . Combust. Sci. and Tech. , 180 : 959 – 974 .
   Web of Science ®Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. Proceeding of the European Combustion Meeting 2003 . Orléans, France. October 25–28, 2003 .
   Google Scholar
• Halkier , A. , Klopper , W. , Helgaker , T. , Jorgensen , P. and Taylor . 1999 . P.R . J. Chem. Phys. , 111 : 9157
   Web of Science ®Google Scholar
• Chase , M.W. Jr. 1998 . J. Phys. Chem. Ref. Data, Monograph , 9 : 1 – 1951 .
   Web of Science ®Google Scholar
• Prosen , E.J. and Rossini , F.D. 1945 . J. Res. NBS , 35 : 263 – 267 .
   Google Scholar
• Pittam , D.A. and Pilcher , G. 1972 . J. Chem. Soc. Faraday Trans. , 1 ( 68 ) : 2224 – 2229 .
   Google Scholar
• Furuyama , S. , Golden , D.M. and Benson , S.W. 1969 . J. Chem. Thermodyn. , 1 : 363 – 375 .
   Google Scholar
• Prosen , E.J. , Maron , F.W. and Rossini , F.D. 1951 . J. Res. NBS , 46 : 106 – 112 .
   Google Scholar
• Good , W.D. 1970 . J. Chem. Thermodyn. , 2 : 237 – 244 .
   Google Scholar
• Average value see NIST http://webbook.nist.gov (http://webbook.nist.gov)
   Google Scholar
• Cox , J.D. , Wagman , D.D. and Medvedev , V.A. 1984 . CODATA Key Values for Thermodynamics , 1 New York : Hemisphere Publishing Corp .
   Google Scholar
• DaSilva , G. , Bozzelli , J.W. , Sebbar , N. and Bockhorn , H. 2006 . Chem. Phys. Chem , 7 : 1119 – 1126 .
   Google Scholar
• Wiberg , K.B. , Crocker , L.S. and Morgan , K.M. 1991 . J. Am. Chem. Soc. , 113 : 3447 – 3450 .
   Google Scholar
• Green , J.H.S. 1960 . Revision of the values of the heats of formation of normal alcohols . Chem. Ind. (London) , : 1215 – 1216 .
   Google Scholar
• Average values given by NIST http://webbook.nist.gov/chemistry/ (http://webbook.nist.gov/chemistry/)
   Google Scholar
• Pilcher , G. , Pell , A.S. and Coleman , D.J. 1964 . Trans. Faraday Soc. , 60 : 499 – 505 .
   Google Scholar
• Finke , T. , Eisele , U. , Sebbar , N. , Rutz , L. and Bockhorn , H. 2009 . Ceramic Forum International , 86
   Google Scholar
• Guthrie , J.P. 1974 . J. Am. Chem. Soc. , 96 : 3608 – 3615 .
   Web of Science ®Google Scholar
• Cole , L.G. and Gilbert , E.C. 1951 . J. Am. Chem. Soc. , 73 : 5423 – 5427 .
   Google Scholar
• Tsang , W. 1996 . Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals , Edited by: Martinho Simoes , J.A. , Greenberg , A. and Liebman , J.F. 22 – 58 . London : Blackie Academic and Professional .
   Google Scholar
• Ruscic , B. , Pinzon , R.E. , Morton , M.L. , Srinivasan , N.K. , Su , M.-V. , Sutherland , J.W. and Michael , J.V. 2006 . J. Phys. Chem. A , 110 : 659 – 26601 .
   Google Scholar
• Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2002 . Phys. Chem. Chem. Phys. , 4 : 3691 – 3703 .
   Google Scholar
• Chase , M.W. Jr. 1998 . J. Phys. Chem. Ref. Data, Monograph , 9 : 1 – 1951 .
   Web of Science ®Google Scholar
• Turecek , F. and Havlas , Z. 1986 . J. Org. Chem. , 51 : 4066 – 4067 .
   Google Scholar
• da Silva , G. , Kim , C.-H. and Bozzelli , J.W. 2006 . J. Phys. Chem. A , 110 : 7925 – 7934 .
   PubMed Web of Science ®Google Scholar
• Wiberg , K.B. , Crocker , L.S. and Morgan , K.M. 1991 . J. Am. Chem. Soc. , 113 : 3447 – 3450 .
   Google Scholar
• Green , J.H.S. 1960 . Revision of the Values of the Heats of Formation of Normal Alcohols , 1215 – 1216 . London : Chem. Ind .
   Google Scholar
• Pilcher , G. , Skinner , H.A. , Pell , A.S. and Pope , A.E. 1963 . Trans. Faraday Soc. , 59 : 316 – 330 .
   Google Scholar
• Cox , J.D. and Pilcher , G. 1970 . Thermochemistry of Organic and Organometallic Compounds , Academic : London .
   Google Scholar
• Wiberg , K.B. , Crocker , L.S. and Morgan , K.M. 1991 . J. Am. Chem. Soc. , 113 : 3447 – 450 .
   Google Scholar
• Chertihin , G.V. and Andrews , L. 1995 . J. Phys. Chem. , 99 : 15004
   Google Scholar
• Chertihin , G.V. and Andrews , L. 1995 . J. Am. Chem. Soc. , 117 : 6402
   Google Scholar
• Zhou , M. , Zhang , L. , Dong , J. and Qin , Q. 2000 . J. Am. Chem. Soc. , 122 : 10680
   Web of Science ®Google Scholar
• Wang , X. and Andrews , L. 2005 . J. Phys. Chem. A , 109 : 10689
   PubMedGoogle Scholar
• Chertihin , G.V. and Andrews , L. 1995 . J. Phys. Chem. , 99 : 6356 – 6366 .
   Web of Science ®Google Scholar