Structures and the electronic properties of Au19X Clusters (X ) Li, Na, K, Rb, Cs, Cu, and Ag

Journal of Physical Chemistry C

Volumn 114, Issue 1, 2010, Pages 20-27

  Ghanty, Tapan K ^a   Banerjee, Arup ^b   Chakrabarti, Aparna ^b  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b RAJA RAMANNA CENTRE FOR ADVANCED TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ALKALI METAL ATOMS; CAGE-LIKE STRUCTURES; CHEMICAL INERTNESS; COINAGE METALS; DOPANT ATOMS; EDGE SITES; ENDOHEDRALS; GOLD ATOMS; GOLD CLUSTERS; GROUND-STATE STRUCTURES; HOMO-LUMO GAPS; INTERACTION ENERGIES; OPTIMIZED GEOMETRIES; OPTIMIZED STRUCTURES; POPULATION ANALYSIS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; STABLE ISOMERS; SURFACE SITES; TETRAHEDRAL STRUCTURES; VERTICAL ELECTRON AFFINITIES; VERTICAL IONIZATION; VIBRATIONAL ANALYSIS;

ALKALINITY; ATOMS; BINDING ENERGY; CESIUM; CHEMICAL STABILITY; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRON AFFINITY; ELECTRONIC PROPERTIES; GOLD COMPOUNDS; IONIZATION POTENTIAL; NUCLEAR ENERGY; OPTIMIZATION; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY; RUBIDIUM; SODIUM; SYSTEM STABILITY;

CESIUM COMPOUNDS;

EID: 75149132748     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp906400t     Document Type: Article

References (46)

1. Pyykkö, P. Angew. Chem., Int. Ed. 2004, 43, 4412.
2. Pyykkö, P. Inorg. Chem. Acta 2005, 358, 4113.
3. Pyykkö, P. Chem. Soc. ReV 2008, 37, 1967.
4. Häkkinen, H. Chem. Soc. ReV. 2008, 37, 1847.
5. Nanocatalysis; Heiz, U., Landman, U., Eds.; Springer-Verlag: Berlin, 2007.
6. Sanchez, A.; Abbet, S.; Heiz, U.; Schneider, W.-D.; Häkkinen, H.; Barnett, R. N.; Landman, U. J. Phys. Chem. A 1999, 103, 9573.
7. Yoon, B.; Häkkinen, H.; Landman, U.; Wörz, A. S.; Antonietti, J.-M.; Abbet, S.; Judai, K.; Heiz, U. Science 2005, 307, 403.
8. Yoon, B.; Koskinen, P.; Huber, B.; Kostko, O.; Issendorff, B.; van;Häkkinen, H.; Moseler, M.; Landman, U. ChemPhysChem 2007, 8, 157.
9. Heiz, U.; Schneider, W. D. J. Phys. D 2000, 33, R85.
10. Dyson, P. J.; Ningos, D. M. P. Gold: Progress in Chemistry, Biochemistry and Technology; Schmidbaur, H., Ed.; Wiley: New York, 1999; p 511.
11. Pyykkö, P.; Runeberg, N. Angew. Chem., Int. Ed. 2002, 41, 2174.
12. Shaw, C. F., III Chem. ReV. 1999, 99, 2589.
13. Häkkinen, H.; Abbet, S.; Sanchez, A.; Heiz, U.; Landman, U. Angew. Chem., Int. Ed. 2003, 42, 1297.
14. Xing, X.; Yoon, B.; Landman, U.; Parks, J. H. Phys. ReV. B 2006, 74, 165423.
15. Li, J.; Li, X.; Zhai, H.; Wang, L. S. Science 2003, 299, 864.
16. Gruene, P.; Rayer, D. M.; Redlich, B.; van der Meer, A. F. G.; Lyon, J. T.; Meijer, G.; Fielicke, A. Science 2008, 321, 674.
17. Wang, J.; Wang, G.; Zhao, J. Chem. Phys. Lett. 2003, 380, 716.
18. Kryachko, E. S.; Remacle, F. Int. J. Quantum Chem. 2007, 107, 2922.
19. Aikens, C. M.; Schatz, G. C. J. Phys. Chem. A 2006, 110, 13317.
20. Molina, L. M.; Hammer, B. J. Catal. 2005, 233, 399.
21. Wu, K.; Li, J.; Lin, C. Chem. Phys. Lett. 2004, 388, 353.
22. Janssens, E.; Tanaka, H.; Neukermans, S.; Silverans, R. E.; Lievens, P. Phys. ReV. B 2004, 69, 085402.
23. Torres, M. B.; Fernaadez, E. M.; Balbas, L. C. Phys. ReV. B 2005, 71, 155412.
24. Yuan, D. W.; Wang, Y.; Zeng, Z. J. Chem. Phys. 2005, 122, 114310.
25. Majumder, C.; Kandalam, A. K.; Jena, P. Phys. ReV. B 2006, 74, 205437.
26. Walter, M.; Häkkinen, H. Phys. Chem. Chem. Phys. 2006, 8, 5407.
27. Gao, Y.; Bulusu, S.; Zeng, X. C. ChemPhysChem 2006, 7, 2275.
28. Wang, L.-M.; Bulusu, S.; Zhai, H. J.; Zeng, X. C.; Wang, L.-S. Angew. Chem., Int. Ed. 2007, 46, 2915.
29. Wang, L.-M.; Bulusu, S.; Huang, W.; Pal, R.; Wang, L.-S.; Zeng, X. C. J. Am. Chem. Soc. 2007, 129, 15136.
30. Fa, W.; Dong, J. J. Chem. Phys. 2008, 128, 144307.
31. Zorriasatein, S.; Joshi, K.; Kanhere, D. G. J. Chem. Phys. 2008, 128, 184314.
32. Baerends, E. J.; Autscbach, J.; Berces, A. Amsterdam Density Functional; Virje Universiteit: Amsterdam; The Netherlands; URL: http://www.scm.com.
33. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
34. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
35. Perdew, J. P.; Wang, Y. Phys. ReV. B 1992, 45, 13244.
36. Broyden, C. G. J. Inst. Math. Appl. 1970, 6, 76.
37. Fletcher, R. Comput. J. 1970, 13, 317.
38. Golfrab, D. Math. Comput. 1970, 24, 23.
39. Shanno, D. F. Math. Comput. 1970, 24, 647.
40. Jackschath, C.; Rabin, I.; Schulz, W. Ber. Bunsen-Ges. Phys. Chem. 1992, 86, 1200.
41. The Elements, 3rd ed.; Emsley, J., Ed.; Clarendon Press: Oxford, U.K., 1998.
42. Solovyov, I.; Solovyov, A.; Greiner, W. Phys. ReV. A 2002, 65, 053203.
43. Becke, A. D. Phys. ReV. A 1988, 38, 3098.
44. Perdew, J. P.; Wang, Y. Phys. ReV. B 1986, 33, 8822.
45. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. ReV. Lett. 1996, 77, 3865.
46. Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933.