-
2
-
-
4243761984
-
-
(b) J. Zaanen, G. A. Sawatzky and J. W. Allen, Phys. Rev. Lett., 1985, 55, 418;
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 418
-
-
Zaanen, J.1
Sawatzky, G.A.2
Allen, J.W.3
-
5
-
-
0001607580
-
-
(e) M. Catti, G. Sandrone and R. Dovesi, Phys. Rev. B, 1997, 55, 16 122;
-
(1997)
Phys. Rev. B
, vol.55
, pp. 16122
-
-
Catti, M.1
Sandrone, G.2
Dovesi, R.3
-
7
-
-
0037514447
-
-
note
-
6 (R3̄C) space group), and in the temperature range 550-400 K it undergoes a gradual transition to an insulating state with no change in the magnetic and crystallographic symmetry.
-
-
-
-
8
-
-
0037204352
-
-
M. Casarin, C. Maccato and A. Vittadini, J. Phys. Chem. B, 2002, 106, 795.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 795
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
9
-
-
0000989812
-
-
A. Zecchina, C. Lamberti and S. Bordiga, Catal. Today, 1998, 41, 169.
-
(1998)
Catal. Today
, vol.41
, pp. 169
-
-
Zecchina, A.1
Lamberti, C.2
Bordiga, S.3
-
10
-
-
0037852039
-
-
note
-
a-CO surface complex does not perturb significantly the surface.
-
-
-
-
16
-
-
0000972111
-
-
(e) H. J. Freund, H. Kuhlenbeck and V. Staemmler, Rep. Prog. Phys., 1996, 59, 283;
-
(1996)
Rep. Prog. Phys.
, vol.59
, pp. 283
-
-
Freund, H.J.1
Kuhlenbeck, H.2
Staemmler, V.3
-
18
-
-
0033097809
-
-
(a) R. Wichtendahl, M. Rodriguez-Rodrigo, U. Hartel, H. Kuhlenbeck and H. J. Freund, Surf Sci., 1999, 423, 90;
-
(1999)
Surf. Sci.
, vol.423
, pp. 90
-
-
Wichtendahl, R.1
Rodriguez-Rodrigo, M.2
Hartel, U.3
Kuhlenbeck, H.4
Freund, H.J.5
-
19
-
-
0037138543
-
-
(b) M. Kittel, J. T. Hoeft, S. Bao, M. Polcik, R. L. Toomes, J.-H. Kang, D. P. Woodruff, M. Pascal and C. L. A. Lamont, Surf. Sci., 2002, 499, 1.
-
(2002)
Surf. Sci.
, vol.499
, pp. 1
-
-
Kittel, M.1
Hoeft, J.T.2
Bao, S.3
Polcik, M.4
Toomes, R.L.5
Kang, J.-H.6
Woodruff, D.P.7
Pascal, M.8
Lamont, C.L.A.9
-
20
-
-
0026219444
-
-
(a) G. Pacchioni, G. Cogliardo and P. S. Bagus, Surf. Sci., 1991, 255, 344;
-
(1991)
Surf. Sci.
, vol.255
, pp. 344
-
-
Pacchioni, G.1
Cogliardo, G.2
Bagus, P.S.3
-
21
-
-
84990666903
-
-
(b) G. Pacchioni, G. Cogliardo and P. S. Bagus, Int. J. Quantum Chem., 1992, 42, 1115;
-
(1992)
Int. J. Quantum Chem.
, vol.42
, pp. 1115
-
-
Pacchioni, G.1
Cogliardo, G.2
Bagus, P.S.3
-
23
-
-
0006633404
-
-
(d) M. A. Nygren, L. G. M. Pettersson and Z. Barandiaran, J. Chem. Phys., 1994, 100, 2010;
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2010
-
-
Nygren, M.A.1
Pettersson, L.G.M.2
Barandiaran, Z.3
-
26
-
-
0037514438
-
-
Thesis, University of Padova
-
M. Nardi, Thesis, University of Padova, 2002.
-
(2002)
-
-
Nardi, M.1
-
28
-
-
0034226715
-
-
(b) D. S. Toledano, V. E. Henrich and P. Metcalf, J. Vac. Sci. Technol. A, 2000, 18, 1906;
-
(2000)
J. Vac. Sci. Technol. A
, vol.18
, pp. 1906
-
-
Toledano, D.S.1
Henrich, V.E.2
Metcalf, P.3
-
29
-
-
0342588103
-
-
(c) D. S. Toledano, P. Metcalf and V. E. Henrich, Surf. Sci., 2000, 449, 19;
-
(2000)
Surf. Sci.
, vol.449
, pp. 19
-
-
Toledano, D.S.1
Metcalf, P.2
Henrich, V.E.3
-
30
-
-
0002356963
-
-
(d) D. S. Toledano, P. Metcalf and V. E. Henrich, Surf. Sci., 2001, 472, 21.
-
(2001)
Surf. Sci.
, vol.472
, pp. 21
-
-
Toledano, D.S.1
Metcalf, P.2
Henrich, V.E.3
-
31
-
-
0038189770
-
-
note
-
3(101̄2) has not yet been carried out.
-
-
-
-
32
-
-
0000748888
-
-
(a) D. J. Sikora, D. W. Macomber and M. D. Rausch, Adv. Organomet. Chem., 1986, 25, 317;
-
(1986)
Adv. Organomet. Chem.
, vol.25
, pp. 317
-
-
Sikora, D.J.1
Macomber, D.W.2
Rausch, M.D.3
-
34
-
-
0011087109
-
-
C. E. Rice and W. R. Robinson, Acts Crystallogr., Sect. B, 1997, 33, 1342.
-
(1997)
Acts Crystallogr., Sect. B
, vol.33
, pp. 1342
-
-
Rice, C.E.1
Robinson, W.R.2
-
35
-
-
0011134460
-
-
G. Luckowsky, J. W. Allen and P. Allen, Inst. Phys. Conf. Ser., 1979, 43, 465.
-
(1979)
Inst. Phys. Conf. Ser.
, vol.43
, pp. 465
-
-
Luckowsky, G.1
Allen, J.W.2
Allen, P.3
-
36
-
-
0038528444
-
-
note
-
3 oriented single crystals were limited to the (101̄2) surface.
-
-
-
-
45
-
-
0033566671
-
-
and references therein reported
-
(a) M. Casarin, C. Maccato and A. Vittadini, Phys. Chem. Chem. Phys., 1999, 1, 3793 and references therein reported;
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 3793
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
46
-
-
0032652138
-
-
(b) M. Casarin, C. Maccato and A. Vittadini, Appl. Surf. Sci., 1999, 142, 196;
-
(1999)
Appl. Surf. Sci.
, vol.142
, pp. 196
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
47
-
-
0000789573
-
-
(c) M. Casarin, C. Maccato and A. Vittadini, J. Phys. Chem. B, 1998, 102, 10745;
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10745
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
48
-
-
0012482690
-
-
(d) M. Casarin, C. Maccato and A. Vittadini, J. Phys. Chem. B, 1999, 103, 3510.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 3510
-
-
Casarin, M.1
Maccato, C.2
Vittadini, A.3
-
49
-
-
0038189767
-
-
note
-
4 pseudo-molecule
-
-
-
-
50
-
-
0038528443
-
-
note
-
24 was beyond our computational resources.
-
-
-
-
52
-
-
0038023343
-
-
(a) E. J. Baerends, D. E. Ellis and P. Ros, Chem. Phys., 1973, 1, 41;
-
(1973)
Chem. Phys.
, vol.1
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
54
-
-
0002540274
-
-
ed. E. Clementi, G. Corongiu, STEF, Cagliari, Italy, ch. 8
-
(c) C. Fonseca-Guerra, O. Visser, and J. G. Snijders, E. J. Baerends, in Methods and Techniques in Computational Chemistry, ed. E. Clementi, G. Corongiu, STEF, Cagliari, Italy, 1995, ch. 8, p. 305.
-
(1995)
Methods and Techniques in Computational Chemistry
, pp. 305
-
-
Fonseca-Guerra, C.1
Visser, O.2
Snijders, J.G.3
Baerends, E.J.4
-
58
-
-
3342950640
-
-
(a) J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404;
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 1404
-
-
White, J.A.1
Bird, D.M.2
Payne, M.C.3
Stich, I.4
-
59
-
-
0028400425
-
-
(b) K. Gundersen, K. W. Jacobsen, J. K. Nørskov and B. Hammer, Surf. Sci., 1994, 304, 131;
-
(1994)
Surf. Sci.
, vol.304
, pp. 131
-
-
Gundersen, K.1
Jacobsen, K.W.2
Nørskov, J.K.3
Hammer, B.4
-
60
-
-
0001383507
-
-
(c) P. T. H. Philipsen, G. te Velde and E. J. Baerends, Chem. Phys. Lett., 1994, 226, 583;
-
(1994)
Chem. Phys. Lett.
, vol.226
, pp. 583
-
-
Philipsen, P.T.H.1
Te Velde, G.2
Baerends, E.J.3
-
61
-
-
4243726247
-
-
(d) P. Hu, D. A. King, S. Crampin, M. H. Lee and M. C. Payne, Chem. Phys. Lett., 1994, 230, 583.
-
(1994)
Chem. Phys. Lett.
, vol.230
, pp. 583
-
-
Hu, P.1
King, D.A.2
Crampin, S.3
Lee, M.H.4
Payne, M.C.5
-
63
-
-
0242559860
-
-
A. Rosa, A. W. Ehlers, E. J. Baerends, J. G. Snijders and G. te Velde, J. Phys. Chem., 1996, 100, 5690.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5690
-
-
Rosa, A.1
Ehlers, A.W.2
Baerends, E.J.3
Snijders, J.G.4
Te Velde, G.5
-
65
-
-
0038528455
-
-
note
-
b dangling bonds), while the lower-energy one includes the bonding partners.
-
-
-
-
68
-
-
0003998388
-
-
CRC Press, Boca Raton, Florida, 64th edn
-
CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, Florida, 64th edn, 1984, E-92.
-
(1984)
CRC Handbook of Chemistry and Physics
, vol.E-92
-
-
-
72
-
-
0037514444
-
-
note
-
2S, respectively.
-
-
-
-
73
-
-
0029536649
-
-
(a) M. Casarin, C. Maccato, E. Tondello and A. Vittadini, Surf. Sci., 1995, 343, 115;
-
(1995)
Surf. Sci.
, vol.343
, pp. 115
-
-
Casarin, M.1
Maccato, C.2
Tondello, E.3
Vittadini, A.4
-
74
-
-
0030141645
-
-
(b) M. Casarin, C. Maccato, G. Tabacchi and A. Vittadini, Surf. Sci., 1996, 352-354, 341.
-
(1996)
Surf. Sci.
, vol.352-354
, pp. 341
-
-
Casarin, M.1
Maccato, C.2
Tabacchi, G.3
Vittadini, A.4
-
75
-
-
0032635494
-
-
M. Casarin, C. Maccato, N. Vigato and A. Vittadini. Appl. Sur. Sci., 1999, 142, 164.
-
(1999)
Appl. Sur. Sci.
, vol.142
, pp. 164
-
-
Casarin, M.1
Maccato, C.2
Vigato, N.3
Vittadini, A.4
-
76
-
-
0037852029
-
-
note
-
b.
-
-
-
-
77
-
-
0037852030
-
-
note
-
3(101̄2).
-
-
-
-
80
-
-
0038189772
-
-
note
-
b.
-
-
-
-
82
-
-
0037467748
-
-
M. Casarin, D. Falcomer, A. Glisenti and A. Vittadini, Inorg Chem., 2003, 42, 436.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 436
-
-
Casarin, M.1
Falcomer, D.2
Glisenti, A.3
Vittadini, A.4
-
83
-
-
0038528452
-
-
note
-
2 orbitals are negligibly perturbed upon chemisorption.
-
-
-
-
84
-
-
0037514443
-
-
note
-
2O n⊥ upon chemisorption is difficult.
-
-
-
-
85
-
-
0006891004
-
-
R. R. Chianelli, J. C. Scanlon and A. H. Thompson, Mat. Res. Bull., 1975, 10, 1379.
-
(1975)
Mat. Res. Bull.
, vol.10
, pp. 1379
-
-
Chianelli, R.R.1
Scanlon, J.C.2
Thompson, A.H.3
-
87
-
-
0037852031
-
-
P. E. Tronc, R. Moret, J. J. Legendre and M. Huber, Acta Crystallogr., Sect. B, 1975, B31, 2800.
-
(1975)
Acta Crystallogr., Sect. B
, vol.B31
, pp. 2800
-
-
Tronc, P.E.1
Moret, R.2
Legendre, J.J.3
Huber, M.4
-
88
-
-
0037514448
-
-
note
-
4 (0.2 < x < 1 phase the Ti-S BL is 2.45 Å (ref. 50).
-
-
-
-
89
-
-
0000704323
-
-
D. D. Beck, J. M. White and C. T. Ratcliffe, J. Phys. Chem., 1986, 90, 3123.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 3123
-
-
Beck, D.D.1
White, J.M.2
Ratcliffe, C.T.3
-
90
-
-
0038528453
-
-
note
-
- anion have been carried out by assuming the S-H1 bond length reported in Table 2.
-
-
-
|