The magic gold cluster AU(20)

[en] The 20-nanogold cluster Au-20 exhibits a large variety of two- and three-dimensional isomeric forms. Among them is the ground-state isomer Au-20(T-d) representing the stable cluster with a unique tetrahedral shape, with all atoms on the surface, and large HOMO-LUMO gap which even slightly exceeds that of the buckyball fullerene C-60. The anionic cluster Au-20(-) (T-d) that holds its parent tetrahedral symmetry features a high catalytic activity. The list of the properties of the 20-nanogold clusters surveyed in the present work ranges from the energetic order of stability of its isomers to the optical absorption and excitation spectra of the Au-20(T-d) cluster. We also report the structures and properties of its doubly charged clusters Au-20(2+) and Au-20(2-) and computationally confirm that Au-20 is indeed stable. The zero-point-energy-corrected adiabatic second electron affinity of Au-20(T-d) amounts to 0.43-0.53 eV that is consistent with the experimental data. In addition, we provide computational evidence of the existence of the novel, hollow cage isomer of Au-20 and analyze its key properties. (C) 2007 Wiley Periodicals, Inc.

Disciplines :

Chemistry

Author, co-author :

Kryachko, Eugène ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique

Remacle, Françoise ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique

Language :

English

Title :

The magic gold cluster AU(20)

Publication date :

2007

Journal title :

International Journal of Quantum Chemistry

ISSN :

0020-7608

eISSN :

1097-461X

Publisher :

John Wiley & Sons, Inc, Hoboken, United States - New Jersey

Volume :

107

Issue :

Pages :

2922-2934

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 05 January 2010

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Bibliography

(a) Haruta, M.; Kobayashi, T.; Sano, H.; Yamada, N. Chem Lett 1987, 405;
(b) Haruta, M.; Yamada, N.; Kobayashi, T.; Iijima, S. J Catal 1989, 115, 301;
(c) Haruta, M.; Tsubota, S.; Kobayashi, T.; Kageyama, H.; Genet, M. J.; Delmon, B. J Catal 1993, 144, 175;
(d) Haruta, M. Catal J Today 1997, 36, 153;
(e) Iizuka, Y.; Tode, T.; Takao, T.; Yatsu, K. I.; Takeuchi, T.; Tsubota, S.; Haruta, M. Catal J Today 1999, 187, 50;
(f) Shiga, A.; Haruta, M. Appl Catal A: Gen 2005, 291, 6.
(a) Valden, M.; Lai, X.; Goodman, D. W. Science 1998, 281, 1647;
(b) Chen, M. S.; Goodman, D. W. Science 2004, 306, 252;
(c) Chen, M.; Cai, Y.; Yan, Z.; Goodman, D. W. J Am Chem Soc 2006, 128, 6341.
Feynman, R. Eng Sci (Caltech) 1960, 23, 22.
(a) Crommie, M. F.; Lutz, C. P.; Eigler, D. M. Science 1993, 262, 218;
(b) Avouris, P.; Lyo, I.-W. Science 1994, 264, 942.
de Heer, W. A. Rev Mod Phys 1993, 65, 611.
(a) Alivisatos, A. P. Science 1996, 271, 933;
(b) Coulthard, I.; Degen, I. S.; Zhu, Y.; Sham, T. K. Can J Phys 1998, 76, 1707.
(a) Bäumer, M.; Freund, H.-J. Prog Surf Sci 1999, 61, 127;
(b) St. Clair, T. P.; Goodman, D. W. Top Catal 2000, 13, 5.
(a) Sanchez, A.; Abbet, S.; Heiz, U.; Schneider, W. D.; Häkkinen, H.; Barnett, R. N.; Landman, U. J Phys Chem A 1999, 103, 9573;
(b) Yoon, B.; Häkkinen, H.; Landman, U.; Wirz, A. S.; Antonietti J. M.; Abbet, S.; Heiz, U. Science 2005, 307, 403.
(a) Boyen, H.-G.; Kästle, G.; Weigl, F.; Koslowski, B.; Dietrich, C.; Ziemann, P.; Spatz, J. P.; Riethmüller, S.; Hartmann, C.; Möller, M.; Schmid, G.; Garnier, M. G.; Oelhafen, P. Science 2002, 297, 1533;
(b) Liu, Z. P.; Hu, P.; Alavi, A. J Am Chem Soc 2002, 124, 14770;
(c) Lee, S.; Fan, C.; Wu, T.; Anderson, S. L. J Am Chem Soc 2004, 126, 5682.
(a) Meyer, R.; Lemire, C.; Shaikhutdinov, S. K.; Freund, H.-J. Gold Bull 2004, 37, 72;
(b) Lemire, C.; Meyer, R.; Shaikhutdinov, S.; Freund, H.-J. Angew Chem Int Ed Engl 2004, 43, 118.
(a) Pyykkö, P. Angew Chem Int Ed Engl 2004, 43, 4412;
(b) Pyykkö, P. Inorg Chim Acta 2005, 358, 4113.
Bernhardt, T. M. Int J Mass Spectrom 2005, 243, 1.
(a) Bond, G. C.; Thompson, D. T. Catal Rev Sci Eng 1999, 41, 319;
(b) Bond, G. C.; Thompson, D. T. Gold Bull 2000, 33, 41;
(c) Schmidbaur, H., Ed. Gold: Progress in Chemistry, Biochemistry and Technology. Wiley, Chichester, U.K., 1999 and references therein.
(a) Kim, T. S.; Stiehl, J. D.; Reeves, C. T.; Meyer, R. J.; Mullins, C. B. J Am Chem Soc 2003, 125, 2018;
(b) Stiehl, J. D.; Kim, T. S.; McClure, S. M.; Mullins, C. B. J Am Chem Soc 2004, 126, 1606.
(a) Guzman, J.; Gates, B. C. Nano Lett 2001, 1, 689;
(b) Guzman, J.; Gates, B. C. J Am Chem Soc 2004, 126, 2672.
Date, M.; Okumura, M.; Tsubota, S.; Haruta, M. Angew Chem Int Ed Engl 2004, 43, 2129. 12.
(a) Molina, L. M.; Hammer, B. Phys Rev Lett 2003, 90, 206102;
(b) Hammer, H.; Nørskov, J. K. Nature (London) 1995, 376, 238;
(c) Mavrikakis, M.; Stoltze, P.; Nørskov, J. K. Catal Lett 2000, 64, 101;
(d) Lopez, N.; Janssens, T. V. W.; Clausen, B. S.; Xu, Y.; Mavrikakis, M.; Bligaard, T.; Nørskov, J. K. J Catal 2004, 223, 232.
Kelly, K. L.; Coronado, E.; Zhao, L. L.; Schatz, G. C. J Phys Chem B 2003, 107, 668.
(a) Häkkinen, H.; Landman, U. Phys Rev B 2000, 62, R2287;
(b) Häkkinen, H.; Moseler, M.; Landman, U. Phys Rev Lett 2002, 89, 033401;
(c) Häkkinen, H.; Yoon, B.; Landman, U.; Li, X.; Zhai, H. J.; Wang, L. C. J Phys Chem A 2003, 107, 6168.
(a) Bonačić-Koutecký, V.; Burda, J.; Mitric, R.; Ge, M. F.; Zampella, G.; Fantucci, P. J Chem Phys 2002, 117, 3120;
(b) Furche, F.; Ahlrichs, R.; Weis, P.; Jacob, C.; Gilb, S.; Bierweiler, T.; Kappes, M. M. J Chem Phys 2002, 117, 6982;
(c) Gilb, S.; Weis, P.; Furche, F.; Ahlrichs, R.; Kappes, M. M. J Chem Phys 2002, 116, 4094;
(d) Lee, H. M.; Ge, M.; Sahu, B. R.; Tarakeshwar, P.; Kim, K. S. J Phys Chem B 2003, 107, 9994.
(a) Wang, J. L.; Wang, G. H.; Zhao, J. J. Phys Rev B 2002, 66, 035418;
(b) Xiao, L.; Wang, L. Chem Phys Lett 2004, 392, 452.
(a) Fernández, E. M.; Soler, J. M.; Garzón, I. L.; Balbás, L. C. Phys Rev B 2004, 70, 165403;
(b) Fernández, E. M.; Soler, J. M.; Balbás, L. C. Phys Rev B 2006, 73, 235433.
(a) Remade, F.; Kryachko, E. S. Adv Quantum Chem 2004, 47, 423;
(b) Remade, F.; Kryachko, E. S. J Chem Phys 2005, 122, 044304.
(a) Olson, R. M.; Varganov, S.; Gordon, M. S.; Metiu, H.; Chretien, S.; Piecuch, P.; Kowalski, K.; Kucharski, S.; Musial, M. J Am Chem Soc 2005, 127, 1049;
(b) Han, V. K. J Chem Phys 2006, 124, 024316.
Pyykkö, P. Chem Rev 1988, 88, 563.
Xiao, L.; Wang, L. J Phys Chem A 2004, 108, 8605.
(a) Tian, W. Q.; Ge, M.; Sahu, B. R.; Wang, D.; Yamada, T.; Mashiko, S. J Phys Chem A 2004, 108, 3806;
(b) Tian, W. Q.; Ge, M.; Sahu, B. R., Wang, D.; Yamada, T.; Mashiko, S. J Phys Chem A 2005, 109, 6620.
Schwerdtfeger, P. Heteroat Chem 2002, 13, 578.
(a) Wang, X. B.; Ding, C. F.; Wang, L. S. J Chem Phys 1999, 110, 8217;
(b) Haddon, R. C.; Brus, L. E.; Raghavachari, K. Chem Phys Lett 1986, 131, 165;
(c) Ajie, H.; Alvarez, M. M.; Anz, S. J. ; Beck, R. D.; Diedrich, F.; Fostiropoulos, K.; Huffman, D. R.; Kratschmer, W.; Rubin, Y.; Schriver, K. E.; Sensharma, D.; Whetten, R. L. J Phys Chem 1990, 94, 8630;
(d) Taylor, J.; Guo, H.; Wang, J. Phys Rev B 2001, 63, 121104(R);
(e) Science of Fullerenes and Carbon Nanotubes; Dresselhaus, M. S.; Dresselhaus, G.; Eklund, P. C., Eds.; Academic: New York, 1996; p 458.
Gao, Y.; Bulusu, S.; Zeng, X. C. J Am Chem Soc 2005, 127, 15680.
(a) Gu, J.; de Mey, J.; Moeremans, M.; Polak, J. M. Regul Pept 1981, 1, 365;
(b) Brech, A.; Magnusson, S.; Stang, E.; Berg, T.; Roos, N. Eur J Cell Biol 1993, 60, 154;
(c) Amankwah, K. S.; De Boni, U. Exp Cell Res 1994, 210, 315.
Taylor, K. J.; Pettiette-Hall, C. L.; Cheshnovsky, O.; Smalley, R. E. J Chem Phys 1992, 96, 3319.
(a) St. Becker; Dietrich, G.; Hasse, H.-U.; Klisch, N.; Kluge, H.-J.; Kreisle, D. D.; St. Krückeberg; Lindinger, M.; Lützenkirchen, K.; Schweikhard, L.; Weidele, H.; Ziegler, J. J. Z Phys D 1994, 30, 341;
(b) Ziegler, J.; Dietrich, G.; Kruckeberg, S.; Lutzenkirchen, K.; Schweikhard, L.; Walther, C. Hyperfine Interact 1998, 115, 171.
(a) Herlert, A.; Krückeberg, S.; Schweikhard, L.; Vogel, M.; Walther, C. Phys Scr 1999, 80, 200;
(b) Schweikhard, L.; Herlert, A.; Vogel, M. Philos Mag B 1999, 79, 1343;
(c) Herlert, A.; Schweikhard, L.; Vogel, M. Eur Phys J D 2001, 16, 65;
(d) Herlert, A.; Schweikhard, L. Int J Mass Spectrom 2003, 229, 19.
Makov, G.; Nitzan, A. Chem Phys 1988, 88, 5067.
Li, J.; Li, X.; Zhai, H.-J.; Wang, L.-S. Science 2003, 299, 864.
King, R. B.; Chen, Z.; Schleyer, P. V. R. Inorg Chem 2004, 43, 4564.
Wu, K. C.; Li, J.; Lin, C. S. Chem Phys Lett 2004, 388, 353.
Wang, J.; Wang, G.; Zhao, J. Chem Phys Lett 2003, 380, 716.
Zhang, H.-F.; Stender, M.; Zhang, R.; Wang, C.; Li, J.; Wang, L.-S. J Phys Chem B 2004, 108, 12259.
(a) Heinz, D. L.; Jeanloz, R. J Appl Phys 1984, 55, 885;
(b) Akahama, Y.; Kawamura, H.; Singh, A. K. J Appl Phys. 2002, 92, 5892;
(c) Dewaele, A.; Loubeyre, P.; Mezouar, M. Phys Rev B 2004, 70, 094112;
(d) Dubrovinsky, L.; Dubrovinskaia, N.; Crichton, W A.; Mikhaylushkin, A. S.; Simak, S. I.; Abrikosov, I. A.; de Almeida, J. S.; Ahuja, R.; Luo, W.; Johansson, B. Phys Rev Lett 2007, 98, 045503.
Johansson, M. P.; Sundholm, D.; Vaara, J. Angew Chem Int Ed Engl 2004, 43, 2678.
Schleyer, P. V. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; van Eikema Hommes, N. J. R. J Am Chem Soc 1996, 118, 6317.
Mingos, D. M. P.; Slee, Y.; Lin, Z. Chem Rev 1990, 90, 383.
(a) Kim, Y. D.; Niemietz, M.; Gerhardt, P.; Gynz-Rekowski, F. V.; Ganteför, G. Phys Rev B 2004, 70, 035421;
(b) Weber, H. B.; Reichert, J.; Weigend, F.; Ochs, R.; Beckmann, D.; Mayor, M.; Ahlrichs, R.; v. Löhneysen, H. Chem Phys 2002, 281, 113.
Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor Chim Acta 1990, 77, 123.
Carnalla, S.; Posada, A.; Garzon, I. L. Nanostruct Mater 1993, 3, 385.
Aikens, C. M.; Schatz, G. C. J Phys Chem A 2006, 110, 13317.
Jackschath, C.; Rabin, I.; Schulz, W. Ber Bunsenges Phys Chem 1992, 86, 1200.
(a) Sun, Q.; Wang, Q.; Jena, P.; Note, R.; Yu, J.-Z.; Kawazoe, Y. Phys Rev B 2004, 70, 245411;
(b) Zhao, J.; Yang, J.; Hou, J. G. Phys Rev B 2003, 67, 085404;
(c) Apra, E.; Ferrando, R.; Fortunelli, A. Phys Rev B 2006, 73, 205414;
(d) Fa, W.; Luo, C. F.; Dong, J. M. Phys Rev B 2005, 72, 205428;
(e) Xiao, L.; Tollberg, B.; Hu, X.; Wang, L. J Chem Phys 2006, 124, 114309;
(f) Wang, J.; Jellinek, J.; Zhao, J.; Chen, Z.; King, R. B.; Schleyer, P. V. R. J. Phys Chem 2005, 109, 9265;
(g) Soulé de Bas, B.; Ford, M. J.; Cortie, M. B. J Mol Struct (Theochem) 2004, 686, 193.
(a) Heiz, U.; Sanchez, A.; Abbet, S.; Schneider, W.-D. Eur Phys J D: Atom Mol Opt Phys 1999, 9, 35;
(b) Kim, Y. D.; Fischer, M.; Ganteför, G. Chem Phys Lett 2003, 377, 170.
Xie, R.-H.; Bryant, G. W.; Zhao, J.; Kar, T., Smith, V. H., Jr. Phys Rev B 2005, 71, 125422.
Schwerdtfeger, P. Angew Chem Int Ed Engl 2003, 42, 1892.
Nilius, N.; Wallis, T. M.; Ho, W. Science 2002, 297, 1853.
(a) Wilson, N. T.; Johnston, R. L. Eur Phys J D: Atom Mol Opt Phys 2000, 12, 161;
(b) Darby, S.; Mortimer-Jones, T. V.; Johnston, R. L.; Roberts, C. J Chem Phys 2002, 116, 1536;
(c) Krishnamurty, S.; Shafai, G.; Kanhere, D. G.; Soulé de Bas, B.; Ford, M. J. e-print cond-mat/0612287;
(d) Soulé de Bas, B.; Ford, M. J.; Cortie, M. B. J Phys: Condens Matter 2006, 18, 55;
(e) Dong, Y.; Springborg, M. Eur Phys J D 2007, 43, 15.
Bertino, M. F.; Sun, Z.-M.; Zhang, R.; Wang, L.-S. J Phys Chem B 2006, 110, 21416.
Molina, L. M.; Hammer, B. J Catal 2005, 233, 399.
Kim, Y. D.; Fischer, M.; Ganteför, G. Chem Phys Lett 2003, 377, 170.
Wallace, W. T.; Whetten, R. L. J Am Chem Soc 2002, 124, 7499.
(a) Xing, X.; Yoon, B.; Landman, U.; Parks, J. H. Phys Rev B 2006, 74, 165423;
Yoon, B.; Koskinen, P.; Huber, B.; Kostko, O.; v. Issendorff, B.; Häkkinen, H.; Moseler, M.; Landman, U. Chem Phys Chem 2007, 8, 157.
Wang, J.; Bai, J.; Jellinek, J.; Zeng, X. C. J Am Chem Soc 2007, 129, 4110.
(a) Scheller, M. K.; Compton, R. N.; Cederbaum, L. S. Science 1995, 270, 1160;
(b) Dreuw, A.; Cederbaum, L. S. Chem Rev 2002, 102, 181.
(a) Yannouleas, C.; Landman, U. Phys Rev B 2000, 61, R10587;
(b) Yannouleas, C.; Landman, U.; Herlert, A.; Schweikhard, L. Phys Rev Lett 2001, 86, 2996.
(a) Gu, X.; Ji, M.; Wei, S. H.; Gong, X. G. Phys Rev B 2004, 70, 205401;
(b) Ji., M.; Gu, X.; Li, X.; Gong, X.; Li, J.; Wang, L.-S. Angew Chem Int Ed Engl 2005, 44, 7119;
(c) Bulusu, S.; Li, X.; Wang, L.-S.; Zeng, X. C. Proc Natl Acad Sci USA 2006, 103, 8326.
(a) Hay, P. J.; Wadt, W. R. J. Chem Phys 1985, 82, 270, 299;
(b) Wadt, W. R.; Hay, P. J. Chem Phys 1985, 82, 284.
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03 (Revision A. 1); Gaussian: Pittsburgh, PA, 2003.
McQuarrie, D. A. Statistical Mechanics; Harper and Row: New York, 1976.
Wei, F.; Zhou, J.; Luo, C. F.; Dong, J. M. Phys Rev B 2006, 73, 085405.
Jensen, L.; Zhao, L. L.; Schatz, G. C. J Phys Chem C 2007, 111, 4756.

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