Gold nanowires: A time-dependent density functional assessment of plasmonic behavior

Journal of Physical Chemistry C

Volumn 117, Issue 33, 2013, Pages 17196-17204

  Piccini, Giovannimaria ^a   Havenith, Remco W A ^b   Broer, Ria ^b   Stener, Mauro ^c,d,e  

^a HUMBOLDT UNIVERSITY   (Germany)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

^c UNIVERSITY OF TRIESTE   (Italy)

^d INSTM   (Italy)

^e DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

GOLD NANOWIRE; INTRABAND TRANSITIONS; LINEAR CHAIN; PHOTOABSORPTIONS; RED SHIFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY;

NANOWIRES; PLASMONS;

GOLD;

EID: 84883192082     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405769e     Document Type: Article

References (42)

1. Burda, C.; Chen, X.; Narayanan, R.; El-Sayed, M. A. Chemistry and Properties of Nanocrystals of Different Shapes Chem. Rev. 2005, 105, 1025-1102
2. Sau, T. K.; Murphy, C. J. Seeded High Yield Synthesis of Short Au Nanorods in Aqueous Solution Langmuir 2004, 20, 6414-6420
3. Nikoobakht, B.; El-Sayed, M. A. Preparation and Growth Mechanism of Gold Nanorods (NRs) Using Seed-Mediated Growth Method Chem. Mater. 2003, 15, 1957-1962
4. Tsunoyama, H.; Nickut, P.; Negishi, Y.; Al-Shamery, K.; Matsumoto, Y.; Tsukuda, T. Formation of Alkanethiolate-Protected Gold Clusters with Unprecedented Core Sizes in the Thiolation of Polymer-Stabilized Gold Clusters J. Phys. Chem. C 2007, 111, 4153-4158
5. Price, R. C.; Whetten, R. L. All-Aromatic, Nanometer-Scale, Gold-Cluster Thiolate Complexes J. Am. Chem. Soc. 2005, 127, 13750-13751
6. Jin, R.; Qian, H.; Wu, Z.; Zhu, Y.; Zhu, M.; Mohanty, A.; Garg, N. Size Focusing: A Methodology for Synthesizing Atomically Precise Gold Nanoclusters J. Phys. Chem. Lett. 2010, 1, 2903-2910
7. Qian, H.; Zhu, M.; Wu, Z.; Jin, R. Quantum Sized Gold Nanoclusters with Atomic Precision Acc. Chem. Res. 2012, 45, 1470-1479
8. Noguez, C. Surface Plasmons on Metal Nanoparticles: The Influence of Shape and Physical Environment J. Phys. Chem. C 2007, 111, 3806-3819
9. Kunz, K. S.; Luebbers, R. J. The Finite Difference Time Domain Method for Electromagnetics; CRC Press, LLC: Boca Raton, FL, 1993; pp 123-162.
10. Draine, B. T.; Flatau, P. J. Discrete Dipole Approximation for Scattering Calculations J. Opt. Soc. Am. A 1994, 11, 1491-1499
11. Logsdail, A. J.; Johnston, R. L. Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd) J. Phys. Chem. C 2012, 116, 23616-23628
12. Palpant, B.; Prével, B.; Lermé, J.; Cottancin, E.; Pellarin, M.; Treilleux, M.; Perez, A.; Vialle, J. L.; Broyer, M. Optical Properties of Gold Clusters in the Size Range 2-4 nm Phys. Rev. B 1998, 57, 1963-1970
13. Prodan, E.; Nordlander, P.; Halas, N. J. Effects of Dielectric Screening on the Optical Properties of Metallic Nanoshells Chem. Phys. Lett. 2003, 368, 94-101
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. 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
16. 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
17. - (n = 1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters J. Phys. Chem. C 2012, 116, 20617-20624
18. Walter, M.; Häkkinen, H.; Lehtovaara, L.; Puska, M.; Enkovaara, J.; Rostgaard, C.; Mortensen, J. J. Time-Dependent Density-Functional Theory in the Projector Augmented-Wave Method J. Chem. Phys. 2008, 128, 244101 (1-10).
19. 60 Nanoalloys J. Phys. Chem. Lett. 2012, 3, 3076-3080
20. 8 Phys. Chem. Chem. Phys. 2013, 15, 5424-5429
21. Marques, M. A. L.; Castro, A.; Bertsch, G. F.; Rubio, A. Octopus: a First-Principles Tool for Excited Electron-Ion Dynamics Comput. Phys. Commun. 2003, 151, 60-78
22. Castro, A.; Marques, M. A. L.; Appel, H.; Oliveira, M.; Rozzi, C.; Andrade, X.; Lorenzen, F.; Gross, E. K. U.; Rubio, A. Octopus: a Tool for the Application of Time-Dependent Density Functional Theory Phys. Status Solidi B 2006, 243, 2465-2488
23. 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 (1-8).
24. Lozano, X. L.; Mottet, C.; Weissker, H.-Ch. Effect of Alloying on the Optical Properties of Ag-Au Nanoparticles J. Phys. Chem. C 2013, 117, 3062-3068
25. Casida, M. E. Recent Advances in Density-Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; p 155.
26. Johnson, H. E.; Aikens, C. M. Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods J. Phys. Chem. A 2009, 113, 4445-4450
27. 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
28. Guidez, E. B.; Aikens, C. M. Theoretical Analysis of the Optical Excitation Spectra of Silver and Gold Nanowires Nanoscale 2012, 4, 4190-4198
29. Lian, K.; Sałek, P.; Jin, M.; Ding, D. Density-Functional Studies of Plasmons in Small Metal Clusters J. Chem. Phys. 2009, 130, 174701 (1-6).
30. Bernadotte, S.; Evers, F.; Jacob, C. R. Plasmons in Molecules J. Phys. Chem. C 2013, 117, 1863-1878
31. Pazos-Perez, N.; Baranov, D.; Irsen, S.; Hilgendorff, M.; Liz-Marzan, L.; Giersing, M. Article Synthesis of Flexible, Ultrathin Gold Nanowires in Organic Media Langmuir 2008, 24, 9855-9860
32. Halder, A.; Ravishankar, N. Ultrafine Single-Crystalline Gold Nanowire Arrays by Oriented Attachment Adv. Mater. 2007, 19, 1854-1858
33. Baerends, E. J.; Ellis, D. E.; Ros, P. Self-Consistent Molecular Hartree-Fock-Slater Calculations I. The Computational Procedure Chem. Phys. 1973, 2, 41-51
34. 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
35. Pyykkö, P. Theoretical Chemistry of Gold Angew. Chem., Int. Ed. 2004, 43, 4412-4456
36. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic Regular Two-Component Hamiltonians J. Chem. Phys. 1993, 99, 4597-4610
37. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Implementation of Time-Dependent Density Functional Response Equations Comput. Phys. Commun. 1999, 118, 119-138
38. Gross, E. K. U.; Kohn, W. Time-Dependent Density-Functional Theory Adv. Quantum Chem. 1990, 21, 255-291
39. Van Leeuwen, R.; Baerends, E. J. Exchange-Correlation Potential with Correct Asymptotic Behavior Phys. Rev. A 1994, 49, 2421-2431
40. van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J. Density-Functional-Theory Response-Property Calculations with Accurate Exchange-Correlation Potentials Phys. Rev. A 1998, 57, 2556-2571
41. Zangwill, A.; Soven, P. Density-Functional Approach to Local-Field Effects in Finite Systems: Photoabsorption in the Rare Gases Phys. Rev. A 1980, 21, 1561-1572
42. Cottancin, E.; Celep, G.; Lermé, J.; Pellarin, M.; Huntzinger, J. R.; Vialle, J. L.; Broyer, M. Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison Between Experiments and a Semi-Quantal Theory Theor. Chem. Acc. 2006, 116, 514-523