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P. de Sainte Claire, K. C. Hass, W. F. Schneider, W. L. Hase, J. Chem. Phys. 106, 7331 (1997).
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De Sainte Claire, P.1
Hass, K.C.2
Schneider, W.F.3
Hase, W.L.4
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7
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4243553426
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The gradient-corrected exchange-correlation [Bernstein, Lee, Yang, and Primakoff (BLYP)] functional used here is from A. D. Becke [Phys. Rev. A 38, 3098 (1988)] and C. Lee, W. Yang, and R. Parr [Phys. Rev. B 37, 785 (1988)]. Norm-conserving numerical pseudo-potentials were generated for Al and O with the procedure of N. Troullier and J. L. Martins [ibid. 43, 1993 (1991)], and a local analytic pseudopotential was derived for H. This is essentially a softened Coulomb potential with a core radius of 0.25 atomic units. Electron wave functions are expanded in a plane-wave basis set with an energy cutoff of 70 rydbergs (Ry). We used the Car-Parrinello Molecular Dynamics code in the parallelized 2.5 version (developed by J. Hutter and copyrighted by IBM, Armonk, NY). All calculations were performed on a 32-node IBM RS6000 SP at the IBM Watson Research Laboratory (Yorktown Heights, NY).
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Phys. Rev. A
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Becke, A.D.1
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8
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0345491105
-
-
The gradient-corrected exchange-correlation [Bernstein, Lee, Yang, and Primakoff (BLYP)] functional used here is from A. D. Becke [Phys. Rev. A 38, 3098 (1988)] and C. Lee, W. Yang, and R. Parr [Phys. Rev. B 37, 785 (1988)]. Norm-conserving numerical pseudo-potentials were generated for Al and O with the procedure of N. Troullier and J. L. Martins [ibid. 43, 1993 (1991)], and a local analytic pseudopotential was derived for H. This is essentially a softened Coulomb potential with a core radius of 0.25 atomic units. Electron wave functions are expanded in a plane-wave basis set with an energy cutoff of 70 rydbergs (Ry). We used the Car-Parrinello Molecular Dynamics code in the parallelized 2.5 version (developed by J. Hutter and copyrighted by IBM, Armonk, NY). All calculations were performed on a 32-node IBM RS6000 SP at the IBM Watson Research Laboratory (Yorktown Heights, NY).
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Phys. Rev. B
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Lee, C.1
Yang, W.2
Parr, R.3
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9
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33645426115
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The gradient-corrected exchange-correlation [Bernstein, Lee, Yang, and Primakoff (BLYP)] functional used here is from A. D. Becke [Phys. Rev. A 38, 3098 (1988)] and C. Lee, W. Yang, and R. Parr [Phys. Rev. B 37, 785 (1988)]. Norm-conserving numerical pseudo-potentials were generated for Al and O with the procedure of N. Troullier and J. L. Martins [ibid. 43, 1993 (1991)], and a local analytic pseudopotential was derived for H. This is essentially a softened Coulomb potential with a core radius of 0.25 atomic units. Electron wave functions are expanded in a plane-wave basis set with an energy cutoff of 70 rydbergs (Ry). We used the Car-Parrinello Molecular Dynamics code in the parallelized 2.5 version (developed by J. Hutter and copyrighted by IBM, Armonk, NY). All calculations were performed on a 32-node IBM RS6000 SP at the IBM Watson Research Laboratory (Yorktown Heights, NY).
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Phys. Rev. B
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Troullier, N.1
Martins, J.L.2
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10
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85081422836
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note
-
In the MD runs, a value of 400 au was used for the fictitious electron mass of the Car-Parrinello Lagrangian multipliers (6), and each hydrogen molecule was replaced by deuterium to improve the separation between electronic and ionic degrees of freedom. The time step in the Verlet algorithm for the integration of the equations of motions was ∼0.1 fs.
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11
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85081423699
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Reaction Dynamics
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The importance of chemical reaction dynamics in general has recently been highlighted in a special issue of Science [Reaction Dynamics, Science 279, 1875-1895 (1998)].
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Science
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V. E. Puchin et al., Surf. Sci. 370, 190 (1997); J. Ahn and J. W. Rabalais, ibid. 388, 121 (1997).
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Puchin, V.E.1
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V. E. Puchin et al., Surf. Sci. 370, 190 (1997); J. Ahn and J. W. Rabalais, ibid. 388, 121 (1997).
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Ahn, J.1
Rabalais, J.W.2
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4243266947
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See, for example, M. Causa, R. Dovesi, C. Pisani, C. Roetti, ibid. 215, 259 (1989); I. Manassidis, A. De Vita, M. J. Gillan, Surf. Sci. Lett. 285, L517 (1993); I. Frank, D. Marx, M. Parrinello, J. Chem. Phys. 104, 8143 (1996).
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Causa, M.1
Dovesi, R.2
Pisani, C.3
Roetti, C.4
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17
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0027576430
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See, for example, M. Causa, R. Dovesi, C. Pisani, C. Roetti, ibid. 215, 259 (1989); I. Manassidis, A. De Vita, M. J. Gillan, Surf. Sci. Lett. 285, L517 (1993); I. Frank, D. Marx, M. Parrinello, J. Chem. Phys. 104, 8143 (1996).
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Manassidis, I.1
De Vita, A.2
Gillan, M.J.3
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18
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0000543828
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See, for example, M. Causa, R. Dovesi, C. Pisani, C. Roetti, ibid. 215, 259 (1989); I. Manassidis, A. De Vita, M. J. Gillan, Surf. Sci. Lett. 285, L517 (1993); I. Frank, D. Marx, M. Parrinello, J. Chem. Phys. 104, 8143 (1996).
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Frank, I.1
Marx, D.2
Parrinello, M.3
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19
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0030879486
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J. M. McHale, A. Auroux, A. J. Perrotta, A. Navrotsky, Science 277, 788 (1997). For earlier work, see P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987) and references therein.
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Science
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McHale, J.M.1
Auroux, A.2
Perrotta, A.J.3
Navrotsky, A.4
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20
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0142055513
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and references therein
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J. M. McHale, A. Auroux, A. J. Perrotta, A. Navrotsky, Science 277, 788 (1997). For earlier work, see P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987) and references therein.
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Surf. Sci. Rep.
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Thiel, P.A.1
Madey, T.E.2
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23
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85081421326
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note
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2O coverage dependence and phenomena such as collective effects and surface diffusion.
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24
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0030129363
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J. Goniakowski and M. J. Gillan, Surf. Sci. 350, 145 (1996); P. J. D. Lindan, N. M. Harrison, J. M. Holdender, M. J. Gillan, Chem. Phys. Lett. 261, 246 (1996); P. J. D. Lindan, N. M. Harrison, M. J. Gillan, Phys. Rev. Lett. 80, 762 (1998).
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Gillan, M.J.2
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25
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J. Goniakowski and M. J. Gillan, Surf. Sci. 350, 145 (1996); P. J. D. Lindan, N. M. Harrison, J. M. Holdender, M. J. Gillan, Chem. Phys. Lett. 261, 246 (1996); P. J. D. Lindan, N. M. Harrison, M. J. Gillan, Phys. Rev. Lett. 80, 762 (1998).
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Harrison, N.M.2
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26
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11544350240
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J. Goniakowski and M. J. Gillan, Surf. Sci. 350, 145 (1996); P. J. D. Lindan, N. M. Harrison, J. M. Holdender, M. J. Gillan, Chem. Phys. Lett. 261, 246 (1996); P. J. D. Lindan, N. M. Harrison, M. J. Gillan, Phys. Rev. Lett. 80, 762 (1998).
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34547809547
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s distance, and the average constraint forces were determined from constant temperature simulations [S. Nosé, J. Chem. Phys. 81, 511 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985)] of at least 0.2 ps.
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Nosé, S.1
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29
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0001538909
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of at least 0.2 ps
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s distance, and the average constraint forces were determined from constant temperature simulations [S. Nosé, J. Chem. Phys. 81, 511 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985)] of at least 0.2 ps.
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Phys. Rev. A
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Hoover, W.G.1
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Scheiner, S.1
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85081421448
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note
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The temperature was not controlled but was increased slowly from ∼100 to ∼350 K. The system was then allowed to evolve for a time interval of >1 ps. The average temperature was 250 K.
-
-
-
-
34
-
-
85081423466
-
-
note
-
Vibrational frequencies were estimated from the power spectra of the (partial) velocity-velocity auto-correlation functions and were rescaled to account for the fictitious electronic mass and the different mass used for the proton.
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35
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