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Physical Chemistry Chemical Physics

Volumn 7, Issue 15, 2005, Pages 2874-2880

Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation

(3) Amira, Sami a Spångberg, Daniel a Hermansson, Kersti a

a UPPSALA UNIVERSITY (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; DEUTERIUM OXIDE; DIVALENT CATION; OXYGEN; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION;

ALGORITHMS; CATIONS, DIVALENT; COMPUTER SIMULATION; COPPER; DEUTERIUM OXIDE; MODELS, CHEMICAL; OXYGEN; WATER;

EID: 23844544682 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/b502427g Document Type: Article

Times cited : (72)

References (68)

1
- 0003960149
- Wiley, Chichester
- D. J. Richens, The Chemistry of Aqua Ions, Wiley, Chichester, 1997.
- (1997) The Chemistry of Aqua Ions
- Richens, D.J.¹

2
- 0000462363
- D. H. Powell, L. Helm and A. E. Merbach, J. Chem. Phys., 1991, 95, 9258.
- (1991) J. Chem. Phys. , vol.95 , pp. 9258
- Powell, D.H.¹ Helm, L.² Merbach, A.E.³

3
- 0011729113
- I. M. Shapovalov and I. V. Radchenko, J. Struct. Chem., 1971, 12, 705.
- (1971) J. Struct. Chem. , vol.12 , pp. 705
- Shapovalov, I.M.¹ Radchenko, I.V.²

4
- 33645370110
- M. Y. Fishkis and V. A. Zhmak, J. Struct. Chem., 1974, 15, 1.
- (1974) J. Struct. Chem. , vol.15 , pp. 1
- Fishkis, M.Y.¹ Zhmak, V.A.²

5
- 0000345493
- H. Ohtaki and M. Maeda, Bull. Chem. Soc. Jpn., 1974, 47, 2197.
- (1974) Bull. Chem. Soc. Jpn. , vol.47 , pp. 2197
- Ohtaki, H.¹ Maeda, M.²

6
- 0000179594
- H. Ohtaki, T. Yamaguchi and M. Maeda, Bull. Chem. Soc. Jpn., 1976, 49, 701.
- (1976) Bull. Chem. Soc. Jpn. , vol.49 , pp. 701
- Ohtaki, H.¹ Yamaguchi, T.² Maeda, M.³

7
- 33845554291
- M. Magini, Inorg. Chem., 1982, 21, 1535.
- (1982) Inorg. Chem. , vol.21 , pp. 1535
- Magini, M.¹

8
- 0037734557
- A. Musinu, G. Paschina, G. Piccaluga and M. Magini, Inorg. Chem., 1983, 22, 1184.
- (1983) Inorg. Chem. , vol.22 , pp. 1184
- Musinu, A.¹ Paschina, G.² Piccaluga, G.³ Magini, M.⁴

9
- 0000575456
- G. Licheri, A. Musinu, G. Paschina, G. Piccaluga and A. F. Sedda, J. Chem. Phys., 1984, 80, 5308.
- (1984) J. Chem. Phys. , vol.80 , pp. 5308
- Licheri, G.¹ Musinu, A.² Paschina, G.³ Piccaluga, G.⁴ Sedda, A.F.⁵

10
- 37049092003
- G. W. Neilson, J. R. Newsome and M. Sandström, J. Chem. Soc., Faraday Trans., 1981, 77, 1245.
- (1981) J. Chem. Soc., Faraday Trans. , vol.77 , pp. 1245
- Neilson, G.W.¹ Newsome, J.R.² Sandström, M.³

11
- 36149028574
- P. S. Salmon and G. W. Neilson, J. Phys.: Condens. Matter, 1989, 1, 5291.
- (1989) J. Phys.: Condens. Matter , vol.1 , pp. 5291
- Salmon, P.S.¹ Neilson, G.W.²

12
- 0029250540
- S. Ansell, R. H. Tromp and G. W. Neilson, J. Phys.: Condens. Matter, 1995, 7, 1513.
- (1995) J. Phys.: Condens. Matter , vol.7 , pp. 1513
- Ansell, S.¹ Tromp, R.H.² Neilson, G.W.³

13
- 0001447307
- T. K. Sham, J. B. Hastings and M. L. Perlman, Chem. Phys. Lett., 1981, 83, 391.
- (1981) Chem. Phys. Lett. , vol.83 , pp. 391
- Sham, T.K.¹ Hastings, J.B.² Perlman, M.L.³

14
- 0020845592
- M. Sano, T. Maruo and H. Yamatera, Bull. Chem. Soc. Jpn., 1983, 56, 3287.
- (1983) Bull. Chem. Soc. Jpn. , vol.56 , pp. 3287
- Sano, M.¹ Maruo, T.² Yamatera, H.³

15
- 0342629797
- M. Nomura and T. Yamaguchi, J. Phys. Chem., 1988, 92, 6157.
- (1988) J. Phys. Chem. , vol.92 , pp. 6157
- Nomura, M.¹ Yamaguchi, T.²

16
- 0000976304
- B. Beagley, A. Eriksson, J. Lindgren, I. Persson, L. G. M. Pettersson, M. Sandström, U. Wahlgren and E. W. White, J. Phys.: Condens. Matter, 1989, 1, 2395.
- (1989) J. Phys.: Condens. Matter , vol.1 , pp. 2395
- Beagley, B.¹ Eriksson, A.² Lindgren, J.³ Persson, I.⁴ Pettersson, L.G.M.⁵ Sandström, M.⁶ Wahlgren, U.⁷ White, E.W.⁸

17
- 33645333545
- M. Benfatto, P. D'Angelo, S. Della Longa and N. V. Pavel, Phys. Rev. B, 2002, 65.
- (2002) Phys. Rev. B , vol.65
- Benfatto, M.¹ D'Angelo, P.² Della Longa, S.³ Pavel, N.V.⁴

18
- 0036010403
- I. Persson, P. Persson, M. Sandström and A.-S. Ullström, J. Chem. Soc., Dalton Trans., 2002, 1256.
- (2002) J. Chem. Soc., Dalton Trans. , pp. 1256
- Persson, I.¹ Persson, P.² Sandström, M.³ Ullström, A.-S.⁴

19
- 0142025560
- H. Ohtaki and T. Radnai, Chem. Rev., 1993, 93, 1157.
- (1993) Chem. Rev. , vol.93 , pp. 1157
- Ohtaki, H.¹ Radnai, T.²

20
- 0035793354
- A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, E. Tóth, D. H. Powell, H. E. Fischer, L. Helm and A. E. Merbach, Science, 2001, 291, 856.
- (2001) Science , vol.291 , pp. 856
- Pasquarello, A.¹ Petri, I.² Salmon, P.S.³ Parisel, O.⁴ Car, R.⁵ Tóth, E.⁶ Powell, D.H.⁷ Fischer, H.E.⁸ Helm, L.⁹ Merbach, A.E.¹⁰

21
- 1842546267
- B. M. Rode and S. M. Islam, Z. Naturforsh., 1991, 46a, 357.
- (1991) Z. Naturforsh. , vol.46 A , pp. 357
- Rode, B.M.¹ Islam, S.M.²

22
- 0000070590
- M. Natalia, D. S. Cordeiro and J. A. N. F. Gomes, J. Comput. Chem., 1993, 14, 629.
- (1993) J. Comput. Chem. , vol.14 , pp. 629
- Natalia, M.¹ Cordeiro, D.S.² Gomes, J.A.N.F.³

23
- 0000141768
- N. R. Texler and B. M. Rode, J. Phys. Chem., 1995, 99, 15714.
- (1995) J. Phys. Chem. , vol.99 , pp. 15714
- Texler, N.R.¹ Rode, B.M.²

24
- 0031256177
- N. R. Texler and B. M. Rode, Chem. Phys., 1997, 222, 281.
- (1997) Chem. Phys. , vol.222 , pp. 281
- Texler, N.R.¹ Rode, B.M.²

25
- 0000638649
- R. Åkesson, L. G. M. Pettersson, M. Sandström and U. Wahlgren, J. Am. Chem. Soc., 1994, 116, 8691.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 8691
- Åkesson, R.¹ Pettersson, L.G.M.² Sandström, M.³ Wahlgren, U.⁴

26
- 0001183092
- R. Åkesson, L. G. M. Pettersson, M. Sandström and U. Wahlgren, J. Am. Chem. Soc., 1994, 116, 8705.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 8705
- Åkesson, R.¹ Pettersson, L.G.M.² Sandström, M.³ Wahlgren, U.⁴

27
- 0000511396
- R. Åkesson, L. G. M. Pettersson, M. Sandström and U. Wahlgren, J. Phys. Chem., 1992, 96, 150.
- (1992) J. Phys. Chem. , vol.96 , pp. 150
- Åkesson, R.¹ Pettersson, L.G.M.² Sandström, M.³ Wahlgren, U.⁴

28
- 0030873080
- F. P. Rotzinger, J. Am. Chem. Soc., 1997, 119, 5230.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 5230
- Rotzinger, F.P.¹

29
- 4544317817
- J. V. Burda, M. Pavelka and M. Šimánek, J. Mol. Struct. (Theochem), 2004, 683, 183.
- (2004) J. Mol. Struct. (Theochem) , vol.683 , pp. 183
- Burda, J.V.¹ Pavelka, M.² Šimánek, M.³

30
- 0000263598
- G. W. Marini, K. R. Liedl and B. M. Rode, J. Phys. Chem. A, 1999, 103, 11387.
- (1999) J. Phys. Chem. A , vol.103 , pp. 11387
- Marini, G.W.¹ Liedl, K.R.² Rode, B.M.³

31
- 0141460401
- C. F. Schwenk and B. M. Rode, Chem Phys Chem, 2003, 4, 931.
- (2003) Chem Phys Chem , vol.4 , pp. 931
- Schwenk, C.F.¹ Rode, B.M.²

32
- 0344236191
- C. F. Schwenk and B. M. Rode, J. Chem. Phys., 2003, 119, 9523.
- (2003) J. Chem. Phys. , vol.119 , pp. 9523
- Schwenk, C.F.¹ Rode, B.M.²

33
- 1642276658
- J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier and M. Sprik, J. Am. Chem. Soc., 2004, 126, 3928.
- (2004) J. Am. Chem. Soc. , vol.126 , pp. 3928
- Blumberger, J.¹ Bernasconi, L.² Tavernelli, I.³ Vuilleumier, R.⁴ Sprik, M.⁵

34
- 0000095047
- L. Curtiss, J. W. Halley and X. R. Wang, Phys. Rev. Lett., 1992, 69, 2435.
- (1992) Phys. Rev. Lett. , vol.69 , pp. 2435
- Curtiss, L.¹ Halley, J.W.² Wang, X.R.³

35
- 0042094975
- A. Bérces, T. Nukada, P. Margl and T. Ziegler, J. Phys. Chem. A, 1999, 103, 9693.
- (1999) J. Phys. Chem. A , vol.103 , pp. 9693
- Bérces, A.¹ Nukada, T.² Margl, P.³ Ziegler, T.⁴

36
- 4243553426
- A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

37
- 0345491105
- C. Lee, W. Yang and R. C. Parr, Phys. Rev. B, 1988, 37, 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.C.³

38
- 20544463457
- D. Vanderbilt, Phys. Rev. B, 1990, 41, 7892.
- (1990) Phys. Rev. B , vol.41 , pp. 7892
- Vanderbilt, D.¹

39
- 26544447599
- K. Laasonen, M. Sprik and M. Parrinello, J. Chem. Phys., 1993, 99, 9080.
- (1993) J. Chem. Phys. , vol.99 , pp. 9080
- Laasonen, K.¹ Sprik, M.² Parrinello, M.³

40
- 0000549623
- S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B, 1982, 26, 1738.
- (1982) Phys. Rev. B , vol.26 , pp. 1738
- Louie, S.G.¹ Froyen, S.² Cohen, M.L.³

41
- 0031586190
- D. Marx, M. Sprik and M. Parrinello, Chem. Phys. Lett., 1997, 273, 360.
- (1997) Chem. Phys. Lett. , vol.273 , pp. 360
- Marx, D.¹ Sprik, M.² Parrinello, M.³

42
- 0001723472
- M. Sprik, J. Hutter and M. Parrinello, J. Chem. Phys., 1996, 105, 1142.
- (1996) J. Chem. Phys. , vol.105 , pp. 1142
- Sprik, M.¹ Hutter, J.² Parrinello, M.³

43
- 33645338576
- Max-Planck-Institut für Festkörperforschung and IBM Zurich Research Laboratory
- CPMD, Version 3.7.3, J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Zurich Research Laboratory, 1995-1999.
- (1995) CPMD, Version 3.7.3
- Hutter, J.¹

44
- 12144287565
- D. Spångberg and K. Hermansson, J. Chem. Phys., 2004, 120, 4829.
- (2004) J. Chem. Phys. , vol.120 , pp. 4829
- Spångberg, D.¹ Hermansson, K.²

45
- 3342901883
- S. Amira, D. Spångberg and K. Hermansson, Chem. Phys., 2004, 303, 327.
- (2004) Chem. Phys. , vol.303 , pp. 327
- Amira, S.¹ Spångberg, D.² Hermansson, K.³

46
- 36449000062
- G. J. Martyna, M. L. Klein and M. E. Tuckerman, J. Chem. Phys., 1992, 97, 2635.
- (1992) J. Chem. Phys. , vol.97 , pp. 2635
- Martyna, G.J.¹ Klein, M.L.² Tuckerman, M.E.³

47
- 4243690324
- N. Marzari and D. Vanderbilt, Phys. Rev. B, 1997, 56, 12847.
- (1997) Phys. Rev. B , vol.56 , pp. 12847
- Marzari, N.¹ Vanderbilt, D.²

48
- 0142057630
- P. L. Silvestrelli and M. Parrinello, J. Chem. Phys., 1999, 111, 3572.
- (1999) J. Chem. Phys. , vol.111 , pp. 3572
- Silvestrelli, P.L.¹ Parrinello, M.²

49
- 0035935401
- H. A. Stern and B. J. Berne, J. Chem. Phys., 2001, 115, 7622.
- (2001) J. Chem. Phys. , vol.115 , pp. 7622
- Stern, H.A.¹ Berne, B.J.²

50
- 0000387156
- F. C. Lightstone, E. Schwegler, R. Q. Hood, F. Gygi and G. Galli, Chem. Phys. Lett., 2001, 343, 549.
- (2001) Chem. Phys. Lett. , vol.343 , pp. 549
- Lightstone, F.C.¹ Schwegler, E.² Hood, R.Q.³ Gygi, F.⁴ Galli, G.⁵

51
- 0011215696
- O. Kristiansson, A. Eriksson and J. Lindgren, Acta. Chem. Scand. Ser. A, 1984, 38, 613.
- (1984) Acta. Chem. Scand. Ser. A , vol.38 , pp. 613
- Kristiansson, O.¹ Eriksson, A.² Lindgren, J.³

52
- 0034316640
- J. M. Sorenson, G. Hura, R. M. Glaeser and T. Head-Gordon, J. Chem. Phys., 2000, 113, 9149.
- (2000) J. Chem. Phys. , vol.113 , pp. 9149
- Sorenson, J.M.¹ Hura, G.² Glaeser, R.M.³ Head-Gordon, T.⁴

53
- 0035249799
- A. P. Lyubartsev, K. Laasonen and A. Laaksonen, J. Chem. Phys., 2001, 114, 3120.
- (2001) J. Chem. Phys. , vol.114 , pp. 3120
- Lyubartsev, A.P.¹ Laasonen, K.² Laaksonen, A.³

54
- 0034269312
- J. A. White, E. Schegler, G. Galli and F. Gygi, J. Chem. Phys., 2000, 113, 4668.
- (2000) J. Chem. Phys. , vol.113 , pp. 4668
- White, J.A.¹ Schegler, E.² Galli, G.³ Gygi, F.⁴

55
- 33645344513
- in press
- S. Amira, D. Spångberg, V. Zelin, M. Probst and K. Hermansson, J. Phys. Chem., in press.
- J. Phys. Chem.
- Amira, S.¹ Spångberg, D.² Zelin, V.³ Probst, M.⁴ Hermansson, K.⁵

56
- 18344379950
- P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett., 1999, 82, 3308.
- (1999) Phys. Rev. Lett. , vol.82 , pp. 3308
- Silvestrelli, P.L.¹ Parrinello, M.²

57
- 0034301178
- M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew and M. Parrinello, Phys. Rev. Lett., 2000, 85, 3245.
- (2000) Phys. Rev. Lett. , vol.85 , pp. 3245
- Boero, M.¹ Terakura, K.² Ikeshoji, T.³ Liew, C.C.⁴ Parrinello, M.⁵

58
- 0035424057
- M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew and M. Parrinello, J. Chem. Phys., 2001, 115, 2219.
- (2001) J. Chem. Phys. , vol.115 , pp. 2219
- Boero, M.¹ Terakura, K.² Ikeshoji, T.³ Liew, C.C.⁴ Parrinello, M.⁵

59
- 0035945145
- E. Schwegler, G. Galli, F. Gygi and R. Q. Hood, Phys. Rev. Lett., 2001, 87, 265501.
- (2001) Phys. Rev. Lett. , vol.87 , pp. 265501
- Schwegler, E.¹ Galli, G.² Gygi, F.³ Hood, R.Q.⁴

60
- 0035396793
- A. H. Romero, P. L. Silvestrelli and M. Parrinello, J. Chem. Phys., 2001, 115, 115.
- (2001) J. Chem. Phys. , vol.115 , pp. 115
- Romero, A.H.¹ Silvestrelli, P.L.² Parrinello, M.³

61
- 0037532151
- E. Schwegler, G. Galli and F. Gygi, Chem. Phys. Lett., 2001, 342, 434.
- (2001) Chem. Phys. Lett. , vol.342 , pp. 434
- Schwegler, E.¹ Galli, G.² Gygi, F.³

62
- 0035932734
- D. J. Tobias, P. Jungwirth and M. Parrinello, J. Chem. Phys., 2001, 114, 7036.
- (2001) J. Chem. Phys. , vol.114 , pp. 7036
- Tobias, D.J.¹ Jungwirth, P.² Parrinello, M.³

63
- 0036140587
- S. Raugei and M. L. Klein, J. Chem. Phys., 2002, 116, 196.
- (2002) J. Chem. Phys. , vol.116 , pp. 196
- Raugei, S.¹ Klein, M.L.²

64
- 0036902667
- I. Bakó, J. Hutter and G. Pálinkás, J. Chem. Phys., 2002, 117, 9838.
- (2002) J. Chem. Phys. , vol.117 , pp. 9838
- Bakó, I.¹ Hutter, J.² Pálinkás, G.³

65
- 36849103495
- W. B. Lewis, M. Alei and L. O. Morgan, J. Chem. Phys., 1966, 44, 2409.
- (1966) J. Chem. Phys. , vol.44 , pp. 2409
- Lewis, W.B.¹ Alei, M.² Morgan, L.O.³

66
- 0141630694
- L. A. Näslund, M. Cavalleri, H. Ogasawara, A. Nilsson, L. G. M. Pettersson, P. Wernet, D. C. Edwards, M. Sandström and S. Myneni, J. Phys. Chem. A, 2003, 107, 6869.
- (2003) J. Phys. Chem. A , vol.107 , pp. 6869
- Näslund, L.A.¹ Cavalleri, M.² Ogasawara, H.³ Nilsson, A.⁴ Pettersson, L.G.M.⁵ Wernet, P.⁶ Edwards, D.C.⁷ Sandström, M.⁸ Myneni, S.⁹

67
- 0001731172
- H. R. Wyss and M. Falk, Can. J. Chem., 1970, 48, 607.
- (1970) Can. J. Chem. , vol.48 , pp. 607
- Wyss, H.R.¹ Falk, M.²

68
- 4444340929
- W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys., 1956, 24, 1139.
- (1956) J. Chem. Phys. , vol.24 , pp. 1139
- Benedict, W.S.¹ Gailar, N.² Plyler, E.K.³

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