-
1
-
-
0000791128
-
-
(a) U. Landman, W. D. Laedtke, N. A. Burnham, and R. J. Colton, Science 248, 454 (1990);
-
(1990)
Science
, vol.248
, pp. 454
-
-
Landman, U.1
Laedtke, W.D.2
Burnham, N.A.3
Colton, R.J.4
-
2
-
-
0342409547
-
-
(b) H. Häkkinen, R. N. Barnett, A. G. Scherbakov, and U. Landman, J. Phys. Chem. B 104, 9063 (2000);
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 9063
-
-
Häkkinen, H.1
Barnett, R.N.2
Scherbakov, A.G.3
Landman, U.4
-
4
-
-
0001309831
-
-
(d) C. L. Cleveland, U. Landman, T. G. Schaaff, M. N. Shafigullin, P. W. Stephens, and R. L. Whetten, Phys. Rev. Lett. 79, 1873 (1997);
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 1873
-
-
Cleveland, C.L.1
Landman, U.2
Schaaff, T.G.3
Shafigullin, M.N.4
Stephens, P.W.5
Whetten, R.L.6
-
5
-
-
0000769907
-
-
(e) A. Sanchez, S. Abbet, U. Heiz, W.-D. Schneider, H. Häkkinen, R. N. Barnett, and U. Landman, J. Phys. Chem. A 103, 9573 (1999);
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9573
-
-
Sanchez, A.1
Abbet, S.2
Heiz, U.3
Schneider, W.-D.4
Häkkinen, H.5
Barnett, R.N.6
Landman, U.7
-
6
-
-
0141441946
-
-
(f) H. Häkkinen, S. Abbet, A. Sanchez, U. Heiz, and U. Landman, Angew. Chem., Int. Ed. 42, 1297 (2003).
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 1297
-
-
Häkkinen, H.1
Abbet, S.2
Sanchez, A.3
Heiz, U.4
Landman, U.5
-
7
-
-
0027998142
-
-
(a) Z. Xu, F.-S. Xiao, S. K. Purnell, O. Alexeev, S. Kawi, S. E. Deutsch, and B. C. Gates, Nature (London) 372, 346 (1994);
-
(1994)
Nature (London)
, vol.372
, pp. 346
-
-
Xu, Z.1
Xiao, F.-S.2
Purnell, S.K.3
Alexeev, O.4
Kawi, S.5
Deutsch, S.E.6
Gates, B.C.7
-
9
-
-
18344405810
-
-
(c) F. C. Fritschij, H. B. Brom, L. J. de Jongh, and G. Schmid, Phys. Rev. Lett. 82, 2167 (1999);
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 2167
-
-
Fritschij, F.C.1
Brom, H.B.2
De Jongh, L.J.3
Schmid, G.4
-
13
-
-
0037981562
-
-
(f) Z. Li, S.-W. Chung, J.-M. Nam, D. S. Ginger, and C. A. Mirkin, 42, 2306 (2003);
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 2306
-
-
Li, Z.1
Chung, S.-W.2
Nam, J.-M.3
Ginger, D.S.4
Mirkin, C.A.5
-
26
-
-
0037103787
-
-
V. Bonačić-Koutecký, J. Burda, R. Mitrić, M. Ge, G. Zampella, and P. Fantucci, J. Chem. Phys. 117, 3120 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 3120
-
-
Bonačić-Koutecký, V.1
Burda, J.2
Mitrić, R.3
Ge, M.4
Zampella, G.5
Fantucci, P.6
-
28
-
-
0003000256
-
-
(a) R. Rousseau, G. Dietrich, S. Krückeberg, K. Lützenkirchen, D. Marx, L. Schweikhard, and C. Walther, Chem. Phys. Lett. 295, 41 (1998);
-
(1998)
Chem. Phys. Lett.
, vol.295
, pp. 41
-
-
Rousseau, R.1
Dietrich, G.2
Krückeberg, S.3
Lützenkirchen, K.4
Marx, D.5
Schweikhard, L.6
Walther, C.7
-
30
-
-
0037042629
-
-
(c) M. Vogel, K. Hansen, A. Herlert, L. Schweikhard, and C. Walther, 116, 9658 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 9658
-
-
Vogel, M.1
Hansen, K.2
Herlert, A.3
Schweikhard, L.4
Walther, C.5
-
31
-
-
0037109547
-
-
F. Furche, R. Ahlrichs, P. Weis, C. Jacob, S. Gilb, T. Bierweiler, and M. M. Kappes, J. Chem. Phys. 117, 6982 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6982
-
-
Furche, F.1
Ahlrichs, R.2
Weis, P.3
Jacob, C.4
Gilb, S.5
Bierweiler, T.6
Kappes, M.M.7
-
32
-
-
0037040780
-
-
S. Gilb, P. Weis, F. Furche, R. Ahlrichs, and M. M. Kappes, J. Chem. Phys. 116, 4094 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 4094
-
-
Gilb, S.1
Weis, P.2
Furche, F.3
Ahlrichs, R.4
Kappes, M.M.5
-
35
-
-
0000352837
-
-
R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen, J. Chem. Phys. 93, 6654 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6654
-
-
Ross, R.B.1
Powers, J.M.2
Atashroo, T.3
Ermler, W.C.4
Lajohn, L.A.5
Christiansen, P.A.6
-
36
-
-
11744322674
-
-
D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990).
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 123
-
-
Andrae, D.1
Haeussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
-
37
-
-
0141570926
-
-
H. M. Lee, M. Ge, B. R. Sahu, P. Tarakeshwar, and K. S. Kim, J. Phys. Chem. B 107, 9994 (2003).
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 9994
-
-
Lee, H.M.1
Ge, M.2
Sahu, B.R.3
Tarakeshwar, P.4
Kim, K.S.5
-
38
-
-
0035249797
-
-
′ "calculations require much more computing time than" BPW/B calculations, the former "are not practical for large cluster systems" (p. 9996).
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 3408
-
-
Martin, J.M.L.1
Sundermann, A.2
-
40
-
-
0142211249
-
-
(a) H. Tanaka, S. Neukermans, E. Janssens, R. E. Silverans, and P. Lievens, J. Chem. Phys. 119, 7115 (2003);
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 7115
-
-
Tanaka, H.1
Neukermans, S.2
Janssens, E.3
Silverans, R.E.4
Lievens, P.5
-
41
-
-
1842511429
-
-
(b) E. Janssens, H. Tanaka, S. Neukermans, R. E. Silverans, and P. Lievens, Phys. Rev. B 69, 085402 (2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 085402
-
-
Janssens, E.1
Tanaka, H.2
Neukermans, S.3
Silverans, R.E.4
Lievens, P.5
-
42
-
-
0043074432
-
-
R. Mitríc, C. Bürgel, J. Burda, V. Bonačić- Koutecký, and P. Fantucci, Eur. Phys. J. D 24, 41 (2003).
-
(2003)
Eur. Phys. J. D
, vol.24
, pp. 41
-
-
Mitríc, R.1
Bürgel, C.2
Burda, J.3
Bonačić- Koutecký, V.4
Fantucci, P.5
-
43
-
-
0038682371
-
-
W. T. Wallace, R. B. Wyrwas, R. L. Whetten, R. Mitríc, and V. Bonačić-Koutecký, J. Am. Chem. Soc. 125, 8408 (2003).
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 8408
-
-
Wallace, W.T.1
Wyrwas, R.B.2
Whetten, R.L.3
Mitríc, R.4
Bonačić-Koutecký, V.5
-
44
-
-
3242876967
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN03 (REVISION A.1) (Gaussian, Inc., Pittsburgh, PA, 2003).
-
(2003)
GAUSSIAN03 (REVISION A.1)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
45
-
-
0037115857
-
-
D. H. Wells, Jr., W. N. Delgass, and K. T. Thomson, J. Chem. Phys. 117, 10597 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 10597
-
-
Wells Jr., D.H.1
Delgass, W.N.2
Thomson, K.T.3
-
49
-
-
0001259818
-
-
(a) T. Leisner, S. Vajda, S. Wolf, and L. Woste, J. Chem. Phys. 111, 1017 (1999);
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 1017
-
-
Leisner, T.1
Vajda, S.2
Wolf, S.3
Woste, L.4
-
50
-
-
0031553038
-
-
(b) D. W. Boo, Y. Ozaki, L. H. Andersen, and W. C. Lineberger, J. Phys. Chem. A 101, 6688 (1997).
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6688
-
-
Boo, D.W.1
Ozaki, Y.2
Andersen, L.H.3
Lineberger, W.C.4
-
52
-
-
0041887221
-
-
H. Häkkinen, B. Yoon, U. Landman, X. Li, H.-J. Zhai, and L.-S. Wang, J. Phys. Chem. A 107, 6168 (2003).
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 6168
-
-
Häkkinen, H.1
Yoon, B.2
Landman, U.3
Li, X.4
Zhai, H.-J.5
Wang, L.-S.6
-
53
-
-
22944483218
-
-
note
-
4 (see Fig. 1).
-
-
-
-
54
-
-
22944482618
-
-
note
-
These estimates better match the experimentally measured gap of 1.0 eV (Ref. 30, p. 6172).
-
-
-
-
55
-
-
36449000057
-
-
K. J. Taylor, C. L. Pettiette-Hall, O. Cheshnovsky, and R. E. Smalley, J. Chem. Phys. 96, 3319 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 3319
-
-
Taylor, K.J.1
Pettiette-Hall, C.L.2
Cheshnovsky, O.3
Smalley, R.E.4
-
57
-
-
22944438840
-
-
note
-
I.
-
-
-
-
60
-
-
0035794710
-
-
(b) C. Yannouleas, U. Landman, A. Herlert, and L. Schweikhard, Phys. Rev. Lett. 86, 2996 (2001).
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 2996
-
-
Yannouleas, C.1
Landman, U.2
Herlert, A.3
Schweikhard, L.4
-
64
-
-
0035828361
-
-
D. Krüger, H. Fuchs, R. Rousseau, D. Marx, and M. Parrinello, J. Chem. Phys. 115, 4776 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4776
-
-
Krüger, D.1
Fuchs, H.2
Rousseau, R.3
Marx, D.4
Parrinello, M.5
-
65
-
-
0000872210
-
-
K. J. Taylor, C. Jin, J. Conceicao, L.-S. Wang, O. Cheshnovsky, B. R. Johnson, P. J. Nordlander, and R. E. Smalley, J. Chem. Phys. 93, 7515 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 7515
-
-
Taylor, K.J.1
Jin, C.2
Conceicao, J.3
Wang, L.-S.4
Cheshnovsky, O.5
Johnson, B.R.6
Nordlander, P.J.7
Smalley, R.E.8
-
66
-
-
42749099594
-
-
Y. D. Kim, M. Niemietz, P. Gerhardt, F. V. Gynz-Rekowski, and G. Ganteför, Phys. Rev. B 70, 035421 (2004).
-
(2004)
Phys. Rev. B
, vol.70
, pp. 035421
-
-
Kim, Y.D.1
Niemietz, M.2
Gerhardt, P.3
Gynz-Rekowski, F.V.4
Ganteför, G.5
-
70
-
-
22944485775
-
-
note
-
I under the tight optimization.
-
-
-
-
71
-
-
22944456621
-
-
note
-
I- under the tight optimization.
-
-
-
-
72
-
-
22944465184
-
-
note
-
III was predicted to be the global minimum.
-
-
-
-
73
-
-
22944482617
-
-
note
-
III+ is undoubtedly a highly symmetric 3D structure.
-
-
-
-
74
-
-
22944457987
-
-
note
-
I+.
-
-
-
-
75
-
-
22944468575
-
-
note
-
I+.
-
-
-
-
76
-
-
22944486775
-
-
note
-
III.
-
-
-
-
77
-
-
22944456969
-
-
note
-
III-.
-
-
-
|