Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster

Journal of Physical Chemistry A

Volumn 117, Issue 40, 2013, Pages 10526-10533

  Knoppe, Stefan ^a   Malola, Sami ^b   Lehtovaara, Lauri ^b   Bürgi, Thomas ^c   Häkkinen, Hannu ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^c UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING MOTIF; CHARGE ANALYSIS; CHIRAL CLUSTERS; CIRCULAR DICHROISM SPECTRA; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; SUPERATOMS;

PHYSICAL CHEMISTRY; PHYSICS;

ELECTRONIC STRUCTURE;

EID: 84885644820     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp407494v     Document Type: Article

References (44)

1. Häkkinen, H. The Gold-Sulfur Interface at the Nanoscale Nat. Chem. 2012, 4, 443-455
2. Aikens, C. M. Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters J. Phys. Chem. Lett. 2011, 2, 99-104
3. Maity, P.; Xie, S.; Yamauchi, M.; Tsukuda, T. Stabilized Gold Clusters: From Isolation toward Controlled Synthesis Nanoscale 2012, 4, 4027-4037
4. Li, G.; Jin, R. Atomically Precise Gold Nanoclusters as New Model Catalysts Acc. Chem. Res. 2013, 46, 1749-1758
5. Ackerson, C. J.; Powell, R. D.; Hainfeld, J. F. Site-Specific Biomolecule Labeling with Gold Clusters Methods Enzymol. 2010, 481, 195-230
6. Jadzinsky, P. D.; Calero, G.; Ackerson, C. J.; Bushnell, D. A.; Kornberg, R. D. Structure of a Thiol Monolayer-Protected Gold Nanoparticle at 1.1 A Resolution Science 2007, 318, 430-433
7. 18] J. Am. Chem. Soc. 2008, 130, 3754-3755
8. - Cluster to Charge Neutral Cluster via Air Oxidation J. Phys. Chem. C 2008, 112, 14221-14224
9. 38 Nanoparticles J. Am. Chem. Soc. 2010, 132, 8280-8281
10. 24 Angew. Chem., Int. Ed. 2012, 51, 13114-13118
11. Zeng, C.; Li, T.; Das, A.; Rosi, N. L.; Jin, R. Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster Determined by X-ray Crystallography J. Am. Chem. Soc. 2013, 135, 10011-10013
12. Häkkinen, H.; Walter, M.; Grönbeck, H. Divide and Protect: Capping Gold Nanoclusters with Molecular Gold-Thiolate Rings J. Phys. Chem. B 2006, 110, 9927-9931
13. Jiang, D.-e.; Chen, W.; Whetten, R. L.; Chen, Z. What Protects the Core When the Thiolated Au Cluster is Extremely Small? J.Phys. Chem. C 2009, 113, 16983-16987
14. 14 Cluster Phys. Chem. Chem. Phys. 2012, 14, 3737-3740
15. 4] Motifs Phys. Chem. Chem. Phys. 2012, 14, 7321-7329
16. Walter, M.; Akola, J.; Lopez-Acevedo, O.; Jadzinsky, P. D.; Calero, G.; Ackerson, C. J.; Whetten, R. L.; Grönbeck, H.; Häkkinen, H. A Unified View of Ligand-Protected Gold Clusters as Superatom Complexes Proc. Natl. Acad. Sci. 2008, 105, 9157-9162
17. Knight, W.; Clemenger, K.; de Heer, W.; Saunders, W.; Chou, M.; Cohen, M. Electronic Shell Structure and Abundances of Sodium Clusters Phys. Rev. Lett. 1984, 52, 2141-2143
18. Cohen, M. L.; Chou, M. Y.; Knight, W. D.; de Heer, W. A. Physics of Metal Clusters J. Phys. Chem. 1987, 91, 3141-3149
19. Martin, T. P.; Bergmann, T.; Goehlich, H.; Lange, T. Shell Structure of Clusters J. Phys. Chem. 1991, 95, 6421-6429
20. Koskinen, M.; Lipas, P. O.; Manninen, M. Electron-Gas Clusters: The Ultimate Jellium Model Z. Phys. D 1995, 35, 285-297
21. 38: A Face-Fused Bi-Icosahedral Au Core J. Am. Chem. Soc. 2008, 130, 7830-7832
22. 38 Nanocluster J. Am. Chem. Soc. 2010, 132, 8210-8218
23. 24: A Superatomic Molecule Nanoscale 2013, 5, 1475-1478
24. Häkkinen, H.; Manninen, M. Electronic-Structure-Induced Deformations of Liquid Metal Clusters Phys. Rev. B 1995, 52, 1540-1543
25. 24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties J. Am. Chem. Soc. 2012, 134, 19560-19563
26. 38 Clusters Protected by Achiral Ligands Nat. Commun. 2012, 3, 798
27. 24: Spectroscopic Evidence for Intrinsic Chirality Angew. Chem., Int. Ed. 2012, 51, 7589-7591
28. Schaaff, T. G.; Knight, G.; Shafigullin, M. N.; Borkman, R. F.; Whetten, R. L. Isolation and Selected Properties of a 10.4 kDa Gold: Glutathione Cluster Compound J. Phys. Chem. B 1998, 102, 10643-10646
29. Schaaff, T. G.; Whetten, R. L. Giant gold-glutathione cluster compounds: Intense optical activity in metal-based transitions J. Phys. Chem. B 2000, 104, 2630-2641
30. Yao, H.; Miki, K.; Nishida, N.; Sasaki, A.; Kimura, K. Large Optical Activity of Gold Nanocluster Enantiomers Induced by a Pair of Optically Active Penicillamines J. Am. Chem. Soc. 2005, 127, 15536-15543
31. Gautier, C.; Taras, R.; Gladiali, S.; Bürgi, T. Chiral 1,1′-Binaphthyl-2,2′-dithiol-Stabilized Gold Clusters: Size Separation and Optical Activity in the UV-Vis Chirality 2008, 20, 486-493
32. Gautier, C.; Bürgi, T. Chiral Gold Nanoparticles ChemPhysChem 2009, 10, 483-492
33. Knoppe, S.; Kothalawala, N.; Jupally, V. R.; Dass, A.; Bürgi, T. Ligand Dependence of the Synthetic Approach and Chiroptical Properties of a Magic Cluster Protected with a Bicyclic Chiral Thiolate Chem. Commun. 2012, 48, 4630-4632
34. Zhu, M.; Qian, H.; Meng, X.; Jin, S.; Wu, Z.; Jin, R. Chiral Au Nanospheres and Nanorods: Synthesis and Insight into the Origin of Chirality Nano Lett. 2011, 11, 3963-3969
35. Mortensen, J.; Hansen, L.; Jacobsen, K. Real-Space Grid Implementation of the Projector Augmented Wave Method. Phys. Rev. B 2005, 71.
36. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A. Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method J. Phys. Condens. Mater. 2010, 22, 253202
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Phys. Rev. Lett. 1997, 78, 1396-1396
39. Bader charge analysis: The Henkelman Group, http://theory.cm.utexas.edu/ henkelman/research/bader/ (accessed Sep 4, 2013).
40. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys. Condens. Mater. 2009, 21, 084204
41. 25 J. Am. Chem. Soc. 2008, 130, 3756-3757
42. 4 J. Phys. Chem. A 2011, 115, 8017-8031
43. 25 Cluster and Optical Properties J. Am. Chem. Soc. 2008, 130, 5883-5885
44. Cheng, L.; Yuan, Y.; Zhang, X.; Yang, J. Superatom Networks in Thiolate-Protected Gold Nanoparticles Angew. Chem., Int. Ed. 2013, 52, 9035-9039