-
1
-
-
0036049989
-
-
a) J. Besinger, J. Treptow, D. Fenske, Z. Anorg. Allg. Chem. 2002, 628, 512-515;
-
(2002)
Z. Anorg. Allg. Chem.
, vol.628
, pp. 512-515
-
-
Besinger, J.1
Treptow, J.2
Fenske, D.3
-
2
-
-
0038046126
-
-
b) D. Fenske, A. Rothenberger, S. Wieber, Z. Anorg. Allg. Chem. 2003, 629, 929-930;
-
(2003)
Z. Anorg. Allg. Chem.
, vol.629
, pp. 929-930
-
-
Fenske, D.1
Rothenberger, A.2
Wieber, S.3
-
3
-
-
4544359289
-
-
c) R. Ahlrichs, C. E. Anson, R. Clerac, D. Fenske, A. Rothenberger, M. Sierka, S. Wieber, Eur. J. Inorg. Chem. 2004, 2933-2936.
-
(2004)
Eur. J. Inorg. Chem.
, pp. 2933-2936
-
-
Ahlrichs, R.1
Anson, C.E.2
Clerac, R.3
Fenske, D.4
Rothenberger, A.5
Sierka, M.6
Wieber, S.7
-
4
-
-
0033549120
-
-
a) J. L. Stark, B. Harms, I. Guzmann-Jimenez, K. H. Whitmire, R. Gautier, J.-F. Halet, J.-Y. Saillard, J. Am. Chem. Soc. 1999, 121, 4409-4418;
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 4409-4418
-
-
Stark, J.L.1
Harms, B.2
Guzmann-Jimenez, I.3
Whitmire, K.H.4
Gautier, R.5
Halet, J.-F.6
Saillard, J.-Y.7
-
5
-
-
2142800055
-
-
b) A. H. Cowley, N. C. Norman, M. Pakulski, J. Am. Chem. Soc. 1984, 106, 6844-6845;
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 6844-6845
-
-
Cowley, A.H.1
Norman, N.C.2
Pakulski, M.3
-
6
-
-
0040681541
-
-
c) H. G. Ang, C. M. Hay, B. F. G. Johnson, J. Lewis, P. R. Raithby, A. J. Whitton, J. Organomet. Chem. 1987, 330, C5-C11;
-
(1987)
J. Organomet. Chem.
, vol.330
-
-
Ang, H.G.1
Hay, C.M.2
Johnson, B.F.G.3
Lewis, J.4
Raithby, P.R.5
Whitton, A.J.6
-
7
-
-
0037394923
-
-
d) L. Balazs, H. J. Breunig, E. Lork, C. Silvestru, Eur. J. Inorg. Chem. 2003, 1361-1365.
-
(2003)
Eur. J. Inorg. Chem.
, pp. 1361-1365
-
-
Balazs, L.1
Breunig, H.J.2
Lork, E.3
Silvestru, C.4
-
8
-
-
1642364061
-
-
a) W. Levason, M. L. Matthews, G. Reid, M. Webster, Dalton Trans. 2004, 554-561;
-
(2004)
Dalton Trans.
, pp. 554-561
-
-
Levason, W.1
Matthews, M.L.2
Reid, G.3
Webster, M.4
-
9
-
-
0039837287
-
-
b) G. A. Bowmaker, R. D. Hart, A. H. White, Aust. J. Chem. 1997, 50, 621-626.
-
(1997)
Aust. J. Chem.
, vol.50
, pp. 621-626
-
-
Bowmaker, G.A.1
Hart, R.D.2
White, A.H.3
-
10
-
-
0000357854
-
-
A. H. Cowley, R. A. Jones, C. M. Nunn, D. L. Westmoreland, Angew. Chem. 1989, 101, 1089-1090;
-
(1989)
Angew. Chem.
, vol.101
, pp. 1089-1090
-
-
Cowley, A.H.1
Jones, R.A.2
Nunn, C.M.3
Westmoreland, D.L.4
-
12
-
-
0012030092
-
ASM Speciality Handbook
-
Davis & Associates, ASM International
-
ASM Speciality Handbook, Copper and Copper Alloys (Eds.: J. R. Davis), Davis & Associates, ASM International, 2001.
-
(2001)
Copper and Copper Alloys
-
-
Davis, J.R.1
-
13
-
-
0000812174
-
-
A CSD search of Cu⋯Cu distances ≤ 2.4 Å produced 24 hits, selected examples: a) J. Beck, J. Strähle, Angew. Chem. 1985, 97, 419-420;
-
(1985)
Angew. Chem.
, vol.97
, pp. 419-420
-
-
Beck, J.1
Strähle, J.2
-
17
-
-
0003595474
-
-
Pergamon, New York
-
2Sb alloy are 2.701(1)-2.834(1) Å, Cu⋯Cu 2.602(1), a) W. B. Pearson, A Hanbook of Lattice Spacings and Structures of Metals and Alloys, Vol. 2, Pergamon, New York, 1967;
-
(1967)
A Hanbook of Lattice Spacings and Structures of Metals and Alloys
, vol.2
-
-
Pearson, W.B.1
-
19
-
-
4243539377
-
-
All calculations were performed with the TURBOMOLE program. a) R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169;
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
20
-
-
4243402296
-
-
b) O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346-354. We employed the Becke-Perdew (BP-86) exchange-correlation functional and the very efficient MARIJ technique;
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 346-354
-
-
Treutler, O.1
Ahlrichs, R.2
-
22
-
-
0000216001
-
-
d) S. J. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211;
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.J.1
Wilk, L.2
Nusair, M.3
-
23
-
-
5944261746
-
-
Erratum: J. P. Perdew, Phys. Rev. B 1986, 34, 7406
-
e) J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824; Erratum: J. P. Perdew, Phys. Rev. B 1986, 34, 7406;
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
24
-
-
3743098842
-
-
f) K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652-660;
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 652-660
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
25
-
-
0038617492
-
-
g) M. Sierka, A. Hogekamp, R. Ahlrichs, J. Chem. Phys. 2003, 118, 9136-9148. We used also the Becke-Lee-Yang-Parr (B3LYP) exchange-correlation functional;
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9136-9148
-
-
Sierka, M.1
Hogekamp, A.2
Ahlrichs, R.3
-
26
-
-
0345491105
-
-
h) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789;
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
27
-
-
0000189651
-
-
i) A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652. We used RECP (relativistic effective core potential) for Sb;
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
28
-
-
11744322674
-
-
j) D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123-141.
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 123-141
-
-
Andrae, D.1
Häussermann, U.2
Dolg, M.3
Stoll, H.4
Preuss, H.5
-
29
-
-
26344435738
-
-
The basis and the auxiliary basis sets were of TZVP quality (triple zeta valence with a set of polarization functions)-for Hydrogen we used a smaller but sufficient SV(P) basis-taken from the standard TURBOMOLE basis set file. a) A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571-2577;
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
30
-
-
0039209924
-
-
b) A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829-5835;
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
31
-
-
0031285825
-
-
c) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97,119-124;
-
(1997)
Theor. Chem. Acc.
, vol.97
, pp. 119-124
-
-
Eichkorn, K.1
Weigend, F.2
Treutler, O.3
Ahlrichs, R.4
-
32
-
-
21244486549
-
-
d) ftp://ftp.chemie.uni-karlsruhe.de/pub/.
-
-
-
-
33
-
-
21244468928
-
-
note
-
Band gaps of 0.6 eV were calculated using the BP86 functional, which usually underestimates the gap; 1.6 eV were obtained using the B3LYP functional.
-
-
-
-
34
-
-
0000628467
-
-
R. Ahlrichs, J. Besinger, A. Eichhöfer, D. Fenske, A. Gbureck, Angew. Chem. 2000, 112, 4089-4093;
-
(2000)
Angew. Chem.
, vol.112
, pp. 4089-4093
-
-
Ahlrichs, R.1
Besinger, J.2
Eichhöfer, A.3
Fenske, D.4
Gbureck, A.5
-
35
-
-
0034602064
-
-
Angew. Chem. Int. Ed. 2000, 39, 3929-3933.
-
(2000)
Angew. Chem. Int. Ed.
, vol.39
, pp. 3929-3933
-
-
-
36
-
-
0040419295
-
-
A. Eichhöfer, J. F. Corrigan, D. Fenske, E. Tröster, Z. Anorg. Allg. Chem. 2000, 626, 338-348.
-
(2000)
Z. Anorg. Allg. Chem.
, vol.626
, pp. 338-348
-
-
Eichhöfer, A.1
Corrigan, J.F.2
Fenske, D.3
Tröster, E.4
-
37
-
-
0034246653
-
-
In addition to basis sets and RECPs specified in reference [9] and [10], we employed also a smaller core RECP-28; B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, J. Chem. Phys. 2000, 113, 2563-2569. The corresponding TZVP basis set has very recently been optimized and added to the TURBOMOLE basis set library.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 2563-2569
-
-
Metz, B.1
Schweizer, M.2
Stoll, H.3
Dolg, M.4
Liu, W.5
-
38
-
-
21244445281
-
-
note
-
3).
-
-
-
-
39
-
-
21244478105
-
-
note
-
The LUMO also has t symmetry and is just 0.05 eV above the HOMO indicating a series of low-lying electronic states (within 0.1 eV).
-
-
-
-
40
-
-
0002728703
-
-
a) M. L. Luetkens, A. P. Sattelberger, H. H. Murray, J. D. Basil, J. P. Fackler, Inorg. Synth. 1989, 26, 7-12;
-
(1989)
Inorg. Synth.
, vol.26
, pp. 7-12
-
-
Luetkens, M.L.1
Sattelberger, A.P.2
Murray, H.H.3
Basil, J.D.4
Fackler, J.P.5
-
41
-
-
84983942408
-
-
b) G. Becker, A. Münch, C. Witthauer, Z. Anorg. Allg. Chem. 1982, 492, 15-27;
-
(1982)
Z. Anorg. Allg. Chem.
, vol.492
, pp. 15-27
-
-
Becker, G.1
Münch, A.2
Witthauer, C.3
-
45
-
-
21244457868
-
-
note
-
2MeP were not located. Further details are given in the Experimental Section.
-
-
-
|