Optical properties of silver nanoshells from time-dependent density functional theory calculations

Journal of Physical Chemistry C

Volumn 118, Issue 23, 2014, Pages 12450-12458

  Barcaro, Giovanni ^a   Sementa, Luca ^a   Fortunelli, Alessandro ^a   Stener, Mauro ^b  

^a CNR   (Italy)

^b UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE ABSORPTION; NANOSHELLS; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES;

ABSORPTION MAXIMA; CHARGE COMPRESSION; COMBINATION MODES; COMPACT ARRANGEMENTS; ELECTRONIC TRANSITION; EXTERNAL SURFACES; RED-SHIFT PHENOMENA; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

SILVER;

EID: 84902520307     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5016565     Document Type: Article

References (46)

1. Ma, Y. Y.; Li, W. Y.; Cho, E. C.; Li, Z. Y.; Yu, T. K.; Zeng, J.; Xie, Z. X.; Xia, Y. N. Au@Ag Core-Shell Nanocubes with Finely Tuned and Well-Controlled Sizes, Shell Thicknesses, and Optical Properties ACS Nano 2010, 4, 6725-6734
2. Del Fatti, N.; Christofilos, D.; Vallée, F. Optical Response of a Single Gold Nanoparticle Gold Bull. 2008, 41, 147-158
3. Chen, H.; McMahon, J. M.; Ratner, M. A.; Schatz, G. C. Classical Electrodynamics Coupled to Quantum Mechanics for Calculation Of Molecular Optical Properties: a RT-TDDFT/FDTD Approach J. Phys. Chem. C 2010, 114, 14384-14392
4. Rycenga, M.; Cobley, C. M.; Zeng, J.; Li, W.; Moran, C. H.; Zhang, Q.; Din, Q.; Xia, Y. Controlling the Synthesis and Assembly of Silver Nanostructures for Plasmonic Applications Chem. Rev. 2011, 111, 3669-3712
5. Burda, C.; Chen, X.; Narayanan, R.; El-Sayed, M. A. Chemistry and Properties of Nanocrystals of Different Shapes Chem. Rev. 2005, 105, 1025-1102
6. Marimuthu, A.; Zhang, J. W.; Linic, S. Tuning Selectivity in Propylene Epoxidation by Plasmon Mediated Photo-Switching of Cu Oxidation State Science 2013, 339, 1590-1593
7. Zhang, J. Z. Biomedical Applications of Shape-Controlled Plasmonic Nanostructures: A Case Study of Hollow Gold Nanospheres for Photothermal Ablation Therapy of Cancer J. Phys. Chem. Lett. 2010, 1, 686-695
8. Heo, M.; Cho, H.; Jung, J. W.; Jeong, J. R.; Park, S.; Kim, J. Y. High-Performance Organic Optoelectronic Devices Enhanced by Surface Plasmon Resonance Adv. Mater. 2011, 23, 5689-5693
9. Halas, N. J.; Lal, S.; Chang, W.-S.; Link, S.; Nordlander, P. Plasmons in Strongly Coupled Metallic Nanostructures Chem. Rev. 2011, 111, 3913-3961
10. Kreibig, K.; Vollmer, M. Optical Properties Of Metal Clusters; Springer: New York, NY, USA, 1995.
11. Ye, E.; Win, K. Y.; Tan, H. R.; Lin, M.; Teng, C. P.; Mlayah, A.; Han, M.-Y. Plasmonic Gold Nanocrosses with Multidirectional Excitation and Strong Photothermal Effect J. Am. Chem. Soc. 2011, 133, 8506-8509
12. Murray, W. A.; Suckling, J. R.; Barnes, W. L. Overlayers on Silver Nanotriangles: Field Confinement and Spectral Position of Localized Surface Plasmon Resonances Nano Lett. 2006, 6, 1772-1777
13. Casida, M. E. In Recent Advances in Density-Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; p 155.
14. Stener, M.; Nardelli, A.; De Francesco, R.; Fronzoni, G. Optical Excitations of Gold Nanoparticles: A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study J. Phys. Chem. C 2007, 111, 11862-11871
15. Aikens, C. M.; Li, S.; Schatz, G. C. From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Ag n (n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters J. Phys. Chem. C 2008, 112, 11272-11279
16. Durante, N.; Fortunelli, A.; Broyer, M.; Stener, M. Optical Properties of Au Nanoclusters from TD-DFT Calculations J. Phys. Chem. C 2011, 115, 6277-6282
17. Barcaro, G.; Broyer, M.; Durante, N.; Fortunelli, A.; Stener, M. Alloying Effects on the Optical Properties of Ag-Au Nanoclusters from TDDFT Calculations J. Phys. Chem. C 2011, 115, 24085-24091
18. Baletto, F.; Ferrando, R.; Fortunelli, A.; Montalenti, F.; Mottet, C. Crossover among Structural Motifs in Transition and Noble-Metal Clusters J. Chem. Phys. 2002, 116, 3856-3863
19. Andrade, X.; Alberdi-Rodriguez, J.; Strubbe, D. A.; Oliveira, M. J. T.; Nogueira, F.; Castro, A.; Muguerza, J.; Arruabarrena, A.; Louie, S. G.; Aspuru-Guzik, A. Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The OCTOPUS Project J. Phys.: Condens. Matter 2012, 24, 233202
20. Weissker, H.-Ch; Mottet, C. Optical Properties of Pure and Core-Shell Noble-Metal Nanoclusters from TDDFT: The Influence of the Atomic Structure Phys. Rev. B 2011, 84, 165443
21. López-Lozano, X.; Barron, H.; Mottet, C.; Weissker, H.-Ch. Aspect-Ratio- and Size-Dependent Emergence of the Surface-Plasmon Resonance in Gold Nanorods - An ab Initio TDDFT Study Phys. Chem. Chem. Phys. 2014, 16, 1820-1823
22. Bae, G. T.; Aikens, C. M. Time-Dependent Density Functional Theory Studies of Optical Properties of Ag Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra J. Phys. Chem. C 2012, 116, 10356-10367
23. Johnson, H. E.; Aikens, C. M. Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods J. Phys. Chem. A 2009, 113, 4445-4450
24. Guidez, E. B.; Aikens, C. M. Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods J. Phys. Chem. C 2013, 117, 12325-12336
25. Piccini, G.; Havenith, R. W. A.; Broer, R.; Stener, M. Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior J. Phys. Chem. C 2013, 117, 17196-17204
26. Liao, M. S.; Bonifassi, P.; Leszczynski, J.; Ray, P. C.; Huang, M. J.; Watts, J. D. Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies J. Phys. Chem. A 2010, 114, 12701-12708
27. Duce, D.; Ottonelli, M.; Alloisio, M.; Thea, S.; Dellepiane, G. A TD-DFT Study of the Spectroscopic Properties of Hollow Silver Cluster e-J. Surf. Sci. Nanotechnol. 2012, 10, 530-534
28. Mayer, A.; Gonzalez, A. L.; Aikens, C. M.; Schatz, G. C. A Charge-Dipole Interaction Model for the Frequency-Dependent Polarizability of Silver Clusters Nanotechnology 2009, 20, 195204
29. Bae, G. T.; Aikens, C. M. TDDFT and CIS Studies of Optical Properties of Dimers of Silver Tetrahedra J. Phys. Chem. A 2012, 116, 8260-8269
30. Dass, A. Faradaurate Nanomolecules: A Superstable Plasmonic 76.3 kDa Cluster J. Am. Chem. Soc. 2011, 133, 19259-19261
31. Desireddy, A.; Conn, B. E.; Guo, J. S.; Yoon, B.; Barnett, R. N.; Monahan, B. M.; Kirschbaum, K.; Griffith, W. P.; Whetten, R. L.; Landman, U. Ultrastable Silver Nanoparticles Nature 2013, 501, 399-402
32. Malola, S.; Lehtovaara, L.; Enkovaara, J.; Hakkinen, H. Birth of the Localized Surface Plasmon Resonance in Monolayer-Protected Gold Nanoclusters ACS Nano 2013, 7, 10263-10270
33. Bernadotte, S.; Evers, F.; Jacob, C. R. Plasmons in Molecules J. Phys. Chem. C 2013, 117, 1863-1878
34. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic Regular Two-Component Hamiltonians J. Chem. Phys. 1993, 99, 4597-4610
35. Baerends, E. J.; Ellis, D. E.; Ros, P. Self-Consistent Molecular Hartree - Fock - Slater Calculations I. The Computational Procedure Chem. Phys. 1973, 2, 41
36. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Towards an Order-N DFT Method Theor. Chem. Acc. 1998, 99, 391-403
37. Gross, E. K. U.; Kohn, W. Time-Dependent Density-Functional Theory Adv. Quantum Chem. 1990, 21, 255-291
38. Van Leeuwen, R.; Baerends, E. J. An Exchange-Correlation Potential with Correct Asymptotic Behaviour Phys. Rev. A 1994, 49, 2421-2431
39. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Approximation of the Exchange-Correlation Kohn-Sham Potential with a Statistical Average of Different Orbital Model Potentials Chem. Phys. Lett. 1999, 302, 199-207
40. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. Molecular Calculations of Excitation Energies and (Hyper)Polarizabilities with a Statistical Average of Orbital Model Exchange-Correlation Potentials J. Chem. Phys. 2000, 112, 1344-1352
41. Yannouleas, C.; Landman, U. Shell-Correction Methods For Clusters: Theory And Applications, In Large Clusters of Atoms and Molecules; Martin, T. P., Ed.; Kluwer Academic: Dordrecht, The Netherlands, 1996; NATO ASI Series E, Vol. 313, pp 131-200.
42. Baseggio, O.; Stener, M. Manuscript in preparation.
43. He, Y.; Zeng, T. First-Principles Study and Model of Dielectric Functions of Silver Nanoparticles J. Phys. Chem. C 2010, 114, 18023-18030
44. Gonze, X.; Amadon, B.; Anglade, P. M.; Beuken, J. M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Cote, M. ABINIT: First-Principles Approach to Material and Nanosystem Properties Comput. Phys. Commun. 2009, 180, 2582-2615
45. Marini, A.; Hogan, C.; Grüning, M.; Varsano, D. Yambo: An ab Initio Tool for Excited State Calculations Comput. Phys. Commun. 2009, 180, 1392-1403
46. Mie, G. Beiträge zur Optik trüber Medien, speziell kolloidaler Metallösungen Ann. Phys. (Leipzig, Ger.) 1908, 25, 377-445