-
2
-
-
2642636864
-
-
Wintterlin, J.; Völkening, S.; Janssens, J. V. W.; Zambelli, T.; Ertl, G. Science 1997, 278, 1931.
-
(1997)
Science
, vol.278
, pp. 1931
-
-
Wintterlin, J.1
Völkening, S.2
Janssens, J.V.W.3
Zambelli, T.4
Ertl, G.5
-
3
-
-
0032508688
-
-
Valden, M.; Lai, X.; Goodman, D. W. Science 1998, 281, 1647.
-
(1998)
Science
, vol.281
, pp. 1647
-
-
Valden, M.1
Lai, X.2
Goodman, D.W.3
-
4
-
-
0008293429
-
-
and references therein
-
Alavi, A.; Hu, P.; Deutsch, T.; Silvestrelli, P. L.; Hutter, J. Phys. Rev. Lett. 1998, 80, 3650 and references therein.
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 3650
-
-
Alavi, A.1
Hu, P.2
Deutsch, T.3
Silvestrelli, P.L.4
Hutter, J.5
-
7
-
-
12044249266
-
-
Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D. Phys. Rev. Lett. 1994, 73, 2599.
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 2599
-
-
Alavi, A.1
Kohanoff, J.2
Parrinello, M.3
Frenkel, D.4
-
8
-
-
5944261746
-
-
Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
9
-
-
4243553426
-
-
Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
10
-
-
4243943295
-
-
a finer k-point sampling (4 × 4 × 1), and an increased number of slab layers (four) have been performed. It was found that the activation energy changed by less than 0.1 eV
-
Optimized normconserving pseudopotentials and 2 × 2 × 1 k-point sampling in the 2 × 2 surface Brillouin zone were used. Convergence checks for the cutoff energy (up to 650 eV), other GGA functionals (PBE) (Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865), a finer k-point sampling (4 × 4 × 1), and an increased number of slab layers (four) have been performed. It was found that the activation energy changed by less than 0.1 eV.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
11
-
-
0029386803
-
-
Narloch, B.; Held, G.; Menzel, D. Surf. Sci. 1995, 340, 159.
-
(1995)
Surf. Sci.
, vol.340
, pp. 159
-
-
Narloch, B.1
Held, G.2
Menzel, D.3
-
13
-
-
0026206962
-
-
Hoffmann, F. M.; Weisel, M. D.; Peden, C. H. F. Surf. Sci. 1991, 253, 59. Peden, C. H. F.; Goodman, D. W.; Weisel, M. D.; Hoffmann, F. M. Surf. Sci. 1991, 253, 44.
-
(1991)
Surf. Sci.
, vol.253
, pp. 59
-
-
Hoffmann, F.M.1
Weisel, M.D.2
Peden, C.H.F.3
-
14
-
-
0026202872
-
-
Hoffmann, F. M.; Weisel, M. D.; Peden, C. H. F. Surf. Sci. 1991, 253, 59. Peden, C. H. F.; Goodman, D. W.; Weisel, M. D.; Hoffmann, F. M. Surf. Sci. 1991, 253, 44.
-
(1991)
Surf. Sci.
, vol.253
, pp. 44
-
-
Peden, C.H.F.1
Goodman, D.W.2
Weisel, M.D.3
Hoffmann, F.M.4
-
15
-
-
0344141265
-
-
To obtain the minimum energy pathway, at each MD step the velocity was reset to zero, and the masses of Pt, C, and O were set to be the same
-
To obtain the minimum energy pathway, at each MD step the velocity was reset to zero, and the masses of Pt, C, and O were set to be the same.
-
-
-
|