Charge redistribution effects on the UV-Vis spectra of small ligated gold clusters: A computational study

Journal of Physical Chemistry C

Volumn 119, Issue 20, 2015, Pages 10969-10980

  Lugo, G ^a   Schwanen, V ^a   Fresch, B ^a   Remacle, F ^a  

^a UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; ELECTROMAGNETIC WAVE ABSORPTION; GOLD; LIGANDS; LIGHT ABSORPTION; OPTICAL CORRELATION; PHOSPHORUS COMPOUNDS;

CHARGE REDISTRIBUTION; CHARGE REDISTRIBUTION EFFECTS; COMPUTATIONAL STUDIES; ELECTRON-DONOR CHARACTERS; ELECTRONIC CHARGES; ELECTRONIC TRANSITION; TRANSITION ENERGY; UV-VISIBLE ABSORPTION;

GOLD COMPOUNDS;

EID: 84930227293     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511120j     Document Type: Article

References (52)

1. Mingos, D. M. Structural and Bonding Issues in Clusters and Nano-Clusters. In Gold Clusters, Colloids and Nanoparticles II; Mingos, D. M. P., Ed.; Springer International Publishing: Berlin, 2014; Vol. 162, pp 1-65.
2. Konishi, K. Phosphine-Coordinated Pure-Gold Clusters: Diverse Geometrical Structures and Unique Optical Properties/Responses. In Gold Clusters, Colloids and Nanoparticles I; Mingos, D. M. P., Ed.; Springer International Publishing: Berlin, 2014; Vol. 161, pp 49-86.
3. Chevrier, D. M.; Zeng, C.; Jin, R.; Chatt, A.; Zhang, P. Role of Au4 Units on the Electronic and Bonding Properties of Au28(Sr)20 Nanoclusters from X-ray Spectroscopy J. Phys. Chem. C 2014, 119, 1217-1223
4. Shichibu, Y.; Kamei, Y.; Konishi, K. Unique [Core+Two] Structure and Optical Property of a Dodeca-Ligated Undecagold Cluster: Critical Contribution of the Exo Gold Atoms to the Electronic Structure Chem. Commun. 2012, 48, 7559-7561
5. Shibu, E. S.; Muhammed, M. A. H.; Tsukuda, T.; Pradeep, T. Ligand Exchange of Au25SG18 Leading to Functionalized Gold Clusters: Spectroscopy, Kinetics, and Luminescence J. Phys. Chem. C 2008, 112, 12168-12176
6. Shichibu, Y.; Suzuki, K.; Konishi, K. Facile Synthesis and Optical Properties of Magic-Number Au13 Clusters Nanoscale 2012, 4, 4125-4129
7. Wu, Z.; Jin, R. On the Ligand's Role in the Fluorescence of Gold Nanoclusters Nano Lett. 2010, 10, 2568-2573
8. Venzo, A.; Antonello, S.; Gascón, J. A.; Guryanov, I.; Leapman, R. D.; Perera, N. V.; Sousa, A.; Zamuner, M.; Zanella, A.; Maran, F. Effect of the Charge State (z = -1, 0, +1) on the Nuclear Magnetic Resonance of Monodisperse Au25[S(CH2)2Ph]18z Clusters Anal. Chem. 2011, 83, 6355-6362
9. Liu, Z.; Zhu, M.; Meng, X.; Xu, G.; Jin, R. Electron Transfer between [Au25(SC2H4Ph)18]-TOA+ and Oxoammonium Cations J. Phys. Chem. Lett. 2011, 2, 2104-2109
10. Tlahuice-Flores, A.; Whetten, R. L.; Jose-Yacaman, M. Ligand Effects on the Structure and the Electronic Optical Properties of Anionic Au25(Sr)18 Clusters J. Phys. Chem. C 2013, 117, 20867-20875
11. Foster, J. P.; Weinhold, F. Natural Hybrid Orbitals J. Am. Chem. Soc. 1980, 102, 7211-7218
12. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
13. Zhu, M.; Aikens, C. M.; Hollander, F. J.; Schatz, G. C.; Jin, R. Correlating the Crystal Structure of a Thiol-Protected Au25 Cluster and Optical Properties J. Am. Chem. Soc. 2008, 130, 5883-5885
14. Heaven, M. W.; Dass, A.; White, P. S.; Holt, K. M.; Murray, R. W. Crystal Structure of the Gold Nanoparticle [N(C8H17)4][Au25(SCH2CH2Ph)18] J. Am. Chem. Soc. 2008, 130, 3754-3755
15. Hakkinen, H. Atomic and Electronic Structure of Gold Clusters: Understanding Flakes, Cages and Superatoms from Simple Concepts Chem. Soc. Rev. 2008, 37, 1847-1859
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. U. S. A. 2008, 105, 9157-9162
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, Revision D01; Gaussian, Inc.: Wallingford, CT, 2009.
18. Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
19. Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270-283
20. Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for K to Au Including the Outermost Core Orbitals J. Chem. Phys. 1985, 82, 299-310
21. Dufour, F.; Fresch, B.; Durupthy, O.; Chaneac, C.; Remacle, F. Ligand and Solvation Effects on the Structural and Electronic Properties of Small Gold Clusters J. Phys. Chem. C 2014, 118, 4362-4376
22. Gorelsky, S. I. Aomix: Program for Molecular Orbital Analysis; Version 6.X, University of Ottawa, 2013.
23. Gorelsky, S. I.; Lever, A. B. P. Electronic Structure and Spectra of Ruthenium Diimine Complexes by Density Functional Theory and Indo/S. Comparison of the Two Methods J. Org. Chem. 2001, 635, 187-196
24. Shichibu, Y.; Konishi, K. Hcl-Induced Nuclearity Convergence in Diphosphine-Protected Ultrasmall Gold Clusters: A Novel Synthetic Route to "Magic-Number" Au13 Clusters Small 2010, 6, 1216-1220
25. Copley, R. C. B.; Mingos, D. M. P. Synthesis and Characterization of the Centred Icosahedral Cluster Series [Au9Mib4Cl4(PMePh2)8][C2B9H12], Where Mib= Au, Ag or Cu J. Chem. Soc., Dalton Trans. 1996, 491-500
26. Nobusada, K.; Iwasa, T. Oligomeric Gold Clusters with Vertex-Sharing Bi- and Triicosahedral Structures J. Phys. Chem. C 2007, 111, 14279-14282
27. Shichibu, Y.; Negishi, Y.; Watanabe, T.; Chaki, N. K.; Kawaguchi, H.; Tsukuda, T. Biicosahedral Gold Clusters [Au25(PPh3)10(SCnH2n+1)5Cl2]2+ (n = 2-18): A Stepping Stone to Cluster-Assembled Materials J. Phys. Chem. C 2007, 111, 7845-7847
28. Nishigaki, J.-i.; Yamazoe, S.; Kohara, S.; Fujiwara, A.; Kurashige, W.; Negishi, Y.; Tsukuda, T.; Twisted Bi-Icosahedral, A. Au25 Cluster Enclosed by Bulky Arenethiolates Chem. Commun. 2014, 50, 839-841
29. Akola, J.; Walter, M.; Whetten, R. L.; Häkkinen, H.; Grönbeck, H. On the Structure of Thiolate-Protected Au25 J. Am. Chem. Soc. 2008, 130, 3756-3757
30. Lopez-Acevedo, O.; Tsunoyama, H.; Tsukuda, T.; Häkkinen, H.; Aikens, C. M. Chirality and Electronic Structure of the Thiolate-Protected Au38 Nanocluster J. Am. Chem. Soc. 2010, 132, 8210-8218
31. Qian, H.; Eckenhoff, W. T.; Zhu, Y.; Pintauer, T.; Jin, R. Total Structure Determination of Thiolate-Protected Au38 Nanoparticles J. Am. Chem. Soc. 2010, 132, 8280-8281
32. Malola, S.; Lehtovaara, L.; Knoppe, S.; Hu, K.-J.; Palmer, R. E.; Bürgi, T.; Häkkinen, H. Au40(Sr)24 Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties J. Am. Chem. Soc. 2012, 134, 19560-19563
33. Qian, H.; Zhu, Y.; Jin, R. Isolation of Ubiquitous Au40(Sr)24 Clusters from the 8 kDa Gold Clusters J. Am. Chem. Soc. 2010, 132, 4583-4585
34. Fresch, B.; Hanozin, E.; Dufour, F.; Remacle, F. Interplay of Structural and Electronic Stabilizing Factors in Neutral and Cationic Phosphine Protected Au13 Clusters Eur. Phys. J. D 2012, 66, 1-9
35. Aikens, C. M. Origin of Discrete Optical Absorption Spectra of M25(Sh)18- Nanoparticles (M = Au, Ag) J. Phys. Chem. C 2008, 112, 19797-19800
36. Kim, H.; Carney, R. P.; Reguera, J.; Ong, Q. K.; Liu, X.; Stellacci, F. Synthesis and Characterization of Janus Gold Nanoparticles Adv. Mater. 2012, 24, 3857-3863
37. Lattuada, M.; Hatton, T. A. Synthesis, Properties and Applications of Janus Nanoparticles Nano Today 2011, 6, 286-308
38. Vilain, C.; Goettmann, F.; Moores, A.; Le Floch, P.; Sanchez, C. Study of Metal Nanoparticles Stabilised by Mixed Ligand Shell: A Striking Blue Shift of the Surface-Plasmon Band Evidencing the Formation of Janus Nanoparticles J. Mater. Chem. 2007, 17, 3509-3514
39. Wang, B.; Li, B.; Zhao, B.; Li, C. Y. Amphiphilic Janus Gold Nanoparticles Via Combining "Solid-State Grafting-to" and "Grafting-from" Methods J. Am. Chem. Soc. 2008, 130, 11594-11595
40. Fresch, B.; Remacle, F. Tuning the Properties of Pd Nanoclusters by Ligand Coatings: Electronic Structure Computations on Phosphine, Thiol, and Mixed Phosphine-Thiol Ligand Shells J. Phys. Chem. C 2014, 118, 9790-9800
41. Cesbron, Y.; Shaw, C. P.; Birchall, J. P.; Free, P.; Lévy, R. Stripy Nanoparticles Revisited Small 2012, 8, 3714-3719
42. Liu, X.; Yu, M.; Kim, H.; Mameli, M.; Stellacci, F. Determination of Monolayer-Protected Gold Nanoparticle Ligand-Shell Morphology Using NMR Nat. Commun. 2012, 3, 1182
43. Carney, R. P.; DeVries, G. A.; Dubois, C.; Kim, H.; Kim, J. Y.; Singh, C.; Ghorai, P. K.; Tracy, J. B.; Stiles, R. L.; Murray, R. W. Size Limitations for the Formation of Ordered Striped Nanoparticles J. Am. Chem. Soc. 2007, 130, 798-799
44. Aikens, C. M. Geometric and Electronic Structure of Au25(SPhx)18- (X = H, F, Cl, Br, CH3, and OCH3) J. Phys. Chem. Lett. 2010, 1, 2594-2599
45. Aikens, C. M. Effects of Core Distances, Solvent, Ligand, and Level of Theory on the Tddft Optical Absorption Spectrum of the Thiolate-Protected Au25 Nanoparticle J. Phys. Chem. A 2009, 113, 10811-10817
46. Antonello, S.; Perera, N. V.; Ruzzi, M.; Gascón, J. A.; Maran, F. Interplay of Charge State, Lability, and Magnetism in the Molecule-Like Au25(Sr)18 Cluster J. Am. Chem. Soc. 2013, 135, 15585-15594
47. Negishi, Y.; Chaki, N. K.; Shichibu, Y.; Whetten, R. L.; Tsukuda, T. Origin of Magic Stability of Thiolated Gold Clusters: A Case Study on Au25(SC6H13)18 J. Am. Chem. Soc. 2007, 129, 11322-11323
48. Shichibu, Y.; Negishi, Y.; Tsunoyama, H.; Kanehara, M.; Teranishi, T.; Tsukuda, T. Extremely High Stability of Glutathionate-Protected Au25 Clusters against Core Etching Small 2007, 3, 835-839
49. Fresch, B.; Boyen, H. G.; Remacle, F. Magnetostructural Effects in Ligand Stabilized Pd13 Clusters: A Density Functional Theory Study Nanoscale 2012, 4, 4138-4147
50. Akbari-Sharbaf, A.; Hesari, M.; Workentin, M. S.; Fanchini, G. Electron Paramagnetic Resonance in Positively Charged Au25 Molecular Nanoclusters J. Chem. Phys. 2013, 138, 024305
51. 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
52. Knoppe, S.; Malola, S.; Lehtovaara, L.; Bürgi, T.; Häkkinen, H. Electronic Structure and Optical Properties of the Thiolate-Protected Au28(SMe)20 Cluster J. Phys. Chem. A 2013, 117, 10526-10533