Plasmons in molecules

Journal of Physical Chemistry C

Volumn 117, Issue 4, 2013, Pages 1863-1878

  Bernadotte, Stephan ^a   Evers, Ferdinand ^a,b   Jacob, Christoph R ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BULK SYSTEM; DENSITY OSCILLATIONS; ELECTRONIC EXCITATION; MOLECULAR CHAINS; MOLECULAR NANOSTRUCTURES; MOLECULAR SYSTEMS; RESPONSE CALCULATION; RESTORING FORCES; STEP-BY-STEP ANALYSIS; TAILORING MATERIALS;

CHEMICAL ANALYSIS; ELECTROMAGNETIC FIELDS; ELECTRON GAS; ELECTRON-ELECTRON INTERACTIONS; MATERIALS PROPERTIES; MOLECULES; QUANTUM CHEMISTRY;

PLASMONS;

EID: 84874002474     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3113073     Document Type: Article

References (88)

1. Mayer, K. M.; Hafner, J. H. Localized Surface Plasmon Resonance Sensors Chem. Rev. 2011, 111, 3828-3857
2. Li, Y.; Jing, C.; Zhang, L.; Long, Y.-T. Resonance scattering particles as biological nanosensors in vitro and in vivo Chem. Soc. Rev. 2012, 41, 632
3. Swierczewska, M.; Liu, G.; Lee, S.; Chen, X. High-sensitivity nanosensors for biomarker detection Chem. Soc. Rev. 2012, 41, 2641
4. Schuller, J. A.; Barnard, E. S.; Cai, W.; Jun, Y. C.; White, J. S.; Brongersma, M. L. Plasmonics for extreme light concentration and manipulation Nat. Mater. 2010, 9, 193-204
5. Atwater, H. A.; Polman, A. Plasmonics for improved photovoltaic devices Nat. Mater. 2010, 9, 205-213
6. Lezec, H. J.; Dionne, J. A.; Atwater, H. A. Negative Refraction at Visible Frequencies Science 2007, 316, 430-432
7. Ergin, T.; Stenger, N.; Brenner, P.; Pendry, J. B.; Wegener, M. Three-Dimensional Invisibility Cloak at Optical Wavelengths Science 2010, 328, 337-339
8. Boltasseva, A.; Atwater, H. A. Low-Loss Plasmonic Metamaterials Science 2011, 331, 290-291
9. Soukoulis, C. M.; Wegener, M. Past achievements and future challenges in the development of three-dimensional photonic metamaterials Nat. Photonics 2011, 5, 523-530
10. Morton, S. M.; Silverstein, D. W.; Jensen, L. Theoretical Studies of Plasmonics using Electronic Structure Methods Chem. Rev. 2011, 111, 3962-3994
11. Grimme, S. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Larter, R.; Cundari, T. R., Eds.; Wiley: Hoboken, NJ, 2004; Vol. 20; pp 153-218.
12. Harbach, P. H. P.; Dreuw, A. In Modeling of Molecular Properties; Comba, P., Ed.; Wiley: Weinheim, Germany, 2011; pp 29-47.
13. Gonzáalez, L.; Escudero, D.; Serrano-Andrés, L. Progress and Challenges in the Calculation of Electronic Excited States ChemPhysChem 2012, 13, 28-51
14. Gomes, A. S. P.; Jacob, Ch. R. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 2012, 108, 222
15. Jacob, Ch. R.; Reiher, M. Localizing normal modes in large molecules J. Chem. Phys. 2009, 130, 084106
16. Jacob, Ch. R.; Luber, S.; Reiher, M. Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations J. Phys. Chem. B 2009, 113, 6558-6573
17. Jacob, Ch. R.; Luber, S.; Reiher, M. Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy Chem.-Eur. J. 2009, 15, 13491-13508
18. van Leeuwen, R.; Baerends, E. J. Exchange-correlation potential with correct asymptotic behavior Phys. Rev. A 1994, 49, 2421-2431
19. 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
20. Neugebauer, J.; Gritsenko, O.; Baerends, E. J. Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory J. Chem. Phys. 2006, 124, 214102
21. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. Excitation energies in density functional theory: An evaluation and a diagnostic test J. Chem. Phys. 2008, 128, 044118
22. Mahan, G. D. Many Particle Physics, 3 rd ed.; Springer: New York, NY, 2000.
23. Fetter, A. L.; Walecka, J. D. Quantum Theory of Many-Particle Systems; Dover Publications: Mineola, NY, 2003.
24. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Brooks Cole: New York, NY, 1976.
25. Nozieres, P.; Pines, D. Theory Of Quantum Liquids; Westview Press: Boulder, CO, 1999.
26. Kittel, C. Introduction to Solid State Physics, 8 th ed.; Wiley: New York, NY, 2004.
27. de Heer, W. A.; Selby, K.; Kresin, V.; Masui, J.; Vollmer, M.; Chatelain, A.; Knight, W. D. Collective dipole oscillations in small sodium clusters Phys. Rev. Lett. 1987, 59, 1805-1808
28. de Heer, W. A. The physics of simple metal clusters: experimental aspects and simple models Rev. Mod. Phys. 1993, 65, 611-676
29. Jensen, L. L.; Jensen, L. Electrostatic Interaction Model for the Calculation of the Polarizability of Large Noble Metal Nanoclusters J. Phys. Chem. C 2008, 112, 15697-15703
30. Cottancin, E.; Celep, G.; Lermé, J.; Pellarin, M.; Huntzinger, J.; Vialle, J.; 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
31. Halas, N. J.; Lal, S.; Chang, W.-S.; Link, S.; Nordlander, P. Plasmons in Strongly Coupled Metallic Nanostructures Chem. Rev. 2011, 111, 3913-3961
32. 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
33. 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
34. Yan, J.; Gao, S. Plasmon resonances in linear atomic chains: Free-electron behavior and anisotropic screening of d electrons Phys. Rev. B 2008, 78, 235413
35. Klamroth, T.; Nest, M. Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization Phys. Chem. Chem. Phys. 2009, 11, 349-357
36. Nayyar, N.; Turkowski, V.; Rahman, T. S. Optical Generation of Collective Plasmon Modes in Small Gold Chains Induced by Doping Transition-Metal Impurities Phys. Rev. Lett. 2012, 109, 157404
37. Gao, B.; Ruud, K.; Luo, Y. Plasmon resonances in linear noble-metal chains J. Chem. Phys. 2012, 137, 194307-194307-11
38. Wang, B.-J.; Xu, Y.; Ke, S.-H. Plasmon excitations in sodium atomic planes: A time-dependent density functional theory study J. Chem. Phys. 2012, 137, 054101
39. Egri, I. Excitons and plasmons in metals, semiconductors and insulators: A united approach Phys. Rep. 1985, 119, 363-402
40. Cohen-Tannoudji, C.; Diu, B.; Laloe, F. Quantum Mechanics, Vol. 2; Wiley: New York, NY, 1978.
41. Schatz, G. C.; Ratner, M. A. Quantum Mechanics in Chemistry; Dover Publications: Mineola, NY, 2002.
42. Casida, M. E. In Recent Advances in Density-Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 155-192.
43. Marques, M.; Ullrich, C.; Nogueira, F.; Rubio, A.; Burke, K.; Gross, E. Time-Dependent Density Functional Theory; Lecture Notes in Physics; Springer-Verlag: Heidelberg, Germany, 2006; Vol. 706.
44. Furche, F.; Rappoprt, D. In Computational Photochemistry; Olivucci, M., Ed.; Computational and Theoretical Chemistry; Elsevier: Amsterdam, The Netherlands, 2005; Vol. 16; pp 93-128.
45. Casida, M. E.; Huix-Rotllant, M. Progress in Time-Dependent Density-Functional Theory Annu. Rev. Phys. Chem. 2012, 63, 287-323
46. Giamarchi, T. Quantum Physics in One Dimension; Oxford University Press: Oxford, UK, 2004.
47. Abramowitz, M.; Stegun, I. A. Handbook of Mathematical Functions: With Formulas, Graphs, and Mathematical Tables; Dover Publications: Mineola, NY, 1965.
48. Yan, J.; Yuan, Z.; Gao, S. End and Central Plasmon Resonances in Linear Atomic Chains Phys. Rev. Lett. 2007, 98, 216602
49. Neugebauer, J.; Louwerse, M. J.; Baerends, E. J.; Wesolowski, T. A. The merits of the frozen-density embedding scheme to model solvatochromic shifts J. Chem. Phys. 2005, 122, 094115
50. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange J. Chem. Phys. 2003, 119, 2943-2946
51. Dreuw, A.; Head-Gordon, M. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin- Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes J. Am. Chem. Soc. 2004, 126, 4007-4016
52. Lian, K.-Y.; Salek, P.; Jin, M.; Ding, D. Density-functional studies of plasmons in small metal clusters J. Chem. Phys. 2009, 130, 174701
53. 20 Cluster: A Model System for Studying Surface-Enhanced Raman Scattering J. Am. Chem. Soc. 2006, 128, 2911-2919
54. Johnson, H. E.; Aikens, C. M. Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods J. Phys. Chem. A 2009, 113, 4445-4450
55. 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
56. 60 clusters Phys. Rev. Lett. 1991, 67, 2690-2693
57. Ju, N.; Bulgac, A.; Keller, J. W. Excitation of collective plasmon states in fullerenes Phys. Rev. B 1993, 48, 9071-9079
58. Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F. H.; Kappes, M. M. Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption J. Am. Chem. Soc. 1998, 120, 5052-5059
59. Christiansen, O.; Jørgensen, P.; Hättig, C. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy Int. J. Quantum Chem. 1998, 68, 1-52
60. Christiansen, O.; Halkier, A.; Koch, H.; Jørgensen, P.; Helgaker, T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties J. Chem. Phys. 1998, 108, 2801-2816
61. Schirmer, J. Beyond the random-phase approximation: A new approximation scheme for the polarization propagator Phys. Rev. A 1982, 26, 2395-2416
62. Starcke, J. H.; Wormit, M.; Dreuw, A. Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules J. Chem. Phys. 2009, 130, 024104
63. Dutoi, A. D.; Cederbaum, L. S.; Wormit, M.; Starcke, J. H.; Dreuw, A. Tracing molecular electronic excitation dynamics in real time and space J. Chem. Phys. 2010, 132, 144302
64. Sarychev, A. K.; Shvets, G.; Shalaev, V. M. Magnetic plasmon resonance Phys. Rev. E 2006, 73, 036609
65. Zhang, S.; Genov, D. A.; Wang, Y.; Liu, M.; Zhang, X. Plasmon-Induced Transparency in Metamaterials Phys. Rev. Lett. 2008, 101, 047401
66. Rockstuhl, C.; Lederer, F.; Etrich, C.; Pertsch, T.; Scharf, T. Design of an Artificial Three-Dimensional Composite Metamaterial with Magnetic Resonances in the Visible Range of the Electromagnetic Spectrum Phys. Rev. Lett. 2007, 99, 017401
67. Juluri, B. K.; Lu, M.; Zheng, Y. B.; Huang, T. J.; Jensen, L. Coupling between Molecular and Plasmonic Resonances: Effect of Molecular Absorbance J. Phys. Chem. C 2009, 113, 18499-18503
68. Zheng, Y. B.; Juluri, B. K.; Lin Jensen, L.; Ahmed, D.; Lu, M.; Jensen, L.; Huang, T. J. Dynamic Tuning of Plasmon-Exciton Coupling in Arrays of Nanodisk-J-aggregate Complexes Adv. Mater. 2010, 22, 3603-3607
69. n (n = 2-8, 20) Clusters J. Phys. Chem. C 2007, 111, 4756-4764
70. Saikin, S. K.; Chu, Y.; Rappoport, D.; Crozier, K. B.; Aspuru-Guzik, A. Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates J. Phys. Chem. Lett. 2010, 1, 2740-2746
71. Neugebauer, J. Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory J. Chem. Phys. 2007, 126, 134116
72. Neugebauer, J. Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies ChemPhysChem 2009, 10, 3148-3173
73. Neugebauer, J. Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy Phys. Rep. 2010, 489, 1-87
74. Kovyrshin, A.; Neugebauer, J. State-selective optimization of local excited electronic states in extended systems J. Chem. Phys. 2010, 133, 174114
75. Kovyrshin, A.; Neugebauer, J. Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT Chem. Phys. 2011, 391, 147-156
76. Kovyrshin, A.; Angelis, F. D.; Neugebauer, J. Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model Phys. Chem. Chem. Phys. 2012, 14, 8608
77. Morton, S. M.; Jensen, L. A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles J. Chem. Phys. 2010, 133, 074103
78. Payton, J. L.; Morton, S. M.; Moore, J. E.; Jensen, L. A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy J. Chem. Phys. 2012, 136, 214103
79. Theoretical Chemistry, Vrije Universiteit Amsterdam, ADF, Amsterdam density functional program. URL: http://www.scm.com.
80. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
81. Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior Phys. Rev. A 1988, 38, 3098-3100
82. Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas Phys. Rev. B 1986, 33, 8822-8824
83. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic regular two-component Hamiltonians J. Chem. Phys. 1993, 99, 4597-4610
84. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic total energy using regular approximations J. Chem. Phys. 1994, 101, 9783-9792
85. van Lenthe, E.; Snijders, J. G.; Baerends, E. J. The zero-order regular approximation for relativistic effect: The effect of spin-orbit coupling in closed shell molecules J. Chem. Phys. 1996, 105, 6505-6516
86. van Lenthe, E.; Ehlers, A.; Baerends, E.-J. Geometry optimizations in the zero order regular approximation for relativistic effect J. Chem. Phys. 1999, 110, 8943-8953
87. Jacob, Ch. R.; Beyhan, S. M.; Bulo, R. E.; Gomes, A. S. P.; Götz, A. W.; Kiewisch, K.; Sikkema, J.; Visscher, L. PyADF-A scripting framework for multiscale quantum chemistry J. Comput. Chem. 2011, 32, 2328-2338
88. M athplotlib-A Python 2D plotting library. URL: http://matplotlib. sourceforge.net/.