Single-molecule piezoelectric deformation: Rational design from first-principles calculations

Journal of Physical Chemistry C

Volumn 117, Issue 33, 2013, Pages 16783-16790

  Quan, Xinfeng ^a   Marvin, Christopher W ^a   Seebald, Leah ^a   Hutchison, Geoffrey R ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL INVESTIGATION; ELECTROMECHANICAL RESPONSE; EXTERNAL ELECTRIC FIELD; FIRST-PRINCIPLES CALCULATION; INORGANIC MATERIALS; MOLECULAR SPRINGS; PIEZOELECTRIC COEFFICIENT; PIEZOELECTRIC DEFORMATION;

ANTHRACENE; DEFORMATION; DESIGN FOR TESTABILITY; GRAIN BOUNDARIES; MOLECULES; ORGANIC POLYMERS; PIEZOELECTRIC MATERIALS; PIEZOELECTRICITY; ZINC OXIDE;

CALCULATIONS;

EID: 84883152421     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp404252v     Document Type: Article

References (46)

1. Lent, C. S.; Isaksen, B.; Lieberman, M. Molecular Quantum-Dot Cellular Automata J. Am. Chem. Soc. 2003, 125 (4) 1056-1063
2. Nilsson, D.; Chen, M. X.; Kugler, T.; Remonen, T.; Armgarth, M.; Berggren, M. Bi-stable and Dynamic Current Modulation in Electrochemical Organic Transistors Adv. Mater. 2002, 14 (1) 51-54
3. Kitagawa, K.; Morita, T.; Kimura, S. A Helical Molecule That Exhibits Two Lengths in Response to an Applied Potential Angew. Chem., Int. Ed. 2005, 44 (39) 6330-6333
4. Uchino, K. Ferroelectric Devices; Marcel Dekker: New York, 2000; p x, 308 pp.
5. Nalwa, H. S. Handbook of Low and High Dielectric Constant Materials and Their Applications; Academic Press: San Diego, 1999.
6. Wang, X.; Zhou, J.; Song, J.; Liu, J.; Xu, N.; Wang, Z. L. Piezoelectric Field Effect Transistor and Nanoforce Sensor Based on a Single ZnO Nanowire Nano Lett. 2006, 6 (12) 2768-2772
7. Chang, C.; Tran, V. H.; Wang, J.; Fuh, Y. K.; Lin, L. Direct-Write Piezoelectric Polymeric Nanogenerator with High Energy Conversion Efficiency Nano Lett. 2010, 10 (2) 726-731
8. 3 Thin Film Nanogenerator on Plastic Substrates Nano Lett. 2010, 10 (12) 4939-4943
9. Galassi, C. Piezoelectric Materials: Advances in Science, Technology, and Applications; Kluwer Academic Publishers: Dordrecht and Boston, 2000; p xiii, 405 pp.
10. Manalis, S. R.; Minne, S. C.; Quate, C. F. Atomic Force Microscopy for High Speed Imaging Using Cantilevers with an Integrated Actuator and Sensor Appl. Phys. Lett. 1996, 68 (6) 871-873
11. Indermuhle, P. F.; Schurmann, G.; Racine, G. A.; deRooij, N. F. Atomic Force Microscopy Using Cantilevers with Integrated Tips and Piezoelectric Layers for Actuation and Detection J. Micromech. Microeng. 1997, 7 (3) 218-220
12. Shirane, G.; Hoshino, S.; Suzuki, K. X-Ray Study of the Phase Transition in Lead Titanate Phys. Rev. 1950, 80 (6) 1105-1106
13. Zhang, Q. M.; Bharti, V.; Zhao, X. Giant Electrostriction and Relaxor Ferroelectric Behavior in Electron-Irradiated Poly(Vinylidene Fluoride-Trifluoroethylene) Copolymer Science 1998, 280 (5372) 2101-2104
14. Simpson, J. O.; Welch, S. S.; St. Clair, T. L. Novel Piezoelectric Polyimides Mater. Res. Soc. Symp. Proc. 1996, 413, 351
15. Qin, Y.; Wang, X. D.; Wang, Z. L. Microfibre-Nanowire Hybrid Structure for Energy Scavenging Nature 2008, 451 (7180) 809-813
16. Song, J. H.; Wang, X. D.; Liu, J.; Liu, H. B.; Li, Y. L.; Wang, Z. L. Piezoelectric Potential Output from ZnO Nanowire Functionalized with p-Type Oligomer Nano Lett. 2008, 8 (1) 203-207
17. Zhu, G.; Wang, A. C.; Liu, Y.; Zhou, Y.; Wang, Z. L. Functional Electrical Stimulation by Nanogenerator with 58 V Output Voltage Nano Lett. 2012, 12 (6) 3086-3090
18. Birkholz, M. Crystal-Field Induced Dipoles in Heteropolar Crystals I: Concept Z. Phys. B: Condens. Matter 1995, 96 (3) 325-332
19. Murayama, N.; Nakamura, K.; Obara, H.; Segawa, M. The Strong Piezoelectricity in Polyvinylidene Fluroide (PVDF) Ultrasonics 1976, 14 (1) 15-24
20. El Abed, R.; Aloui, F.; Genet, J. P.; Ben Hassine, B.; Marinetti, A. Synthesis and Resolution of 2-(Diphenylphosphino)heptahelicene J. Organomet. Chem. 2007, 692 (5) 1156-1160
21. Sato, I.; Yamashima, R.; Kadowaki, K.; Yamamoto, J.; Shibata, T.; Soai, K. Asymmetric Induction by Helical Hydrocarbons: [6]- and [5]Helicenes Angew. Chem., Int. Ed. 2001, 113 (6) 1130-1132
22. Clays, K.; Wostyn, K.; Persoons, A.; Stefano, M. B.; Maiorana, S.; Papagni, A.; Daul, C. A.; Weber, V. Experimental Study of the Second-Order Non-Linear Optical Properties of Tetrathia-[7]-Helicene Chem. Phys. Lett. 2003, 372 (3-4) 438-442
23. Feringa, B. L.; Huck, N. P. M.; Schoevaars, A. M. Chiroptical Molecular Switches Adv. Mater. 1996, 8 (8) 681-684
24. Kelly, T. R.; Cai, X.; Damkaci, F.; Panicker, S. B.; Tu, B.; Bushell, S. M.; Cornella, I.; Piggott, M. J.; Salives, R.; Cavero, M.; Zhao, Y.; Jasmin, S. Progress toward a Rationally Designed, Chemically Powered Rotary Molecular Motor J. Am. Chem. Soc. 2007, 129 (2) 376-386
25. Kim, C.; Marks, T. J.; Facchetti, A.; Schiavo, M.; Bossi, A.; Maiorana, S.; Licandro, E.; Todescato, F.; Toffanin, S.; Muccini, M.; Graiff, C.; Tiripicchio, A. Synthesis, Characterization, and Transistor Response of Tetrathia-[7]-Helicene Precursors and Derivatives Org. Electron. 2009, 10 (8) 1511-1520
26. 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 A.02; Gaussian, Inc.: Wallingford, CT, 2009.
27. Becke, A. D. Density-Functional Thermochemistry 0.3. The Role of Exact Exchange J. Chem. Phys. 1993, 98 (7) 5648-5652
28. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37 (2) 785-789
29. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132 (15) 154104
30. Swart, M.; Sola, M.; Bickelhaupt, F. M. Inter- and Intramolecular Dispersion Interactions J. Comput. Chem. 2011, 32 (6) 1117-1127
31. Ehrlich, S.; Moellmann, J.; Grimme, S. Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems Acc. Chem. Res. 2013, 46 (4) 916-926
32. Cai, Z.; Sendt, K.; Reimers, J. Failure of Density-Functional Theory and Time-Dependent Density-Functional Theory for Large Extended Pi Systems J. Chem. Phys. 2002, 117 (12) 5543-5549
33. Kohn, W.; Meir, Y.; Makarov, D. van der Waals Energies in Density-Functional Theory Phys. Rev. Lett. 1998, 80 (19) 4153-4156
34. Baer, R.; Neuhauser, D. Density Functional Theory with Correct Long-Range Asymptotic Behavior Phys. Rev. Lett. 2005, 94 (4) 043002
35. Gritsenko, O.; Baerends, E. J. Asymptotic Correction of the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excitations J. Chem. Phys. 2004, 121 (2) 655-660
36. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27 (15) 1787-1799
37. 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 (1-3) 51-57
38. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110 (13) 6158-6170
39. Chai, J. D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10 (44) 6615-6620
40. Werling, K. A.; Hutchison, G. R.; Lambrecht, D. S. Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions J. Phys. Chem. Lett. 2013, 1365-1370
41. Hanwell, M. D.; Curtis, D. E.; Lonie, D. C.; Vandermeersch, T.; Zurek, E.; Hutchison, G. Avogadro: An Advanced Semantic Chemical Editor, Visualization, And Analysis Platform J. Cheminf. 2012, 4 (1) 17
42. Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
43. Zhao, M. H.; Wang, Z. L.; Mao, S. X. Piezoelectric Characterization of Individual Zinc Oxide Nanobelt Probed by Piezoresponse Force Microscope Nano Lett. 2004, 4 (4) 587-590
44. Chen, Y. Q.; Zheng, X. J.; Feng, X. The Fabrication of Vanadium-Doped ZnO Piezoelectric Nanofiber by Electrospinning Nanotechnology 2010, 21 (5) 055708
45. Hammett, L. P. The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives J. Am. Chem. Soc. 1937, 59 (1) 96-103
46. Hansch, C.; Leo, A.; Taft, R. W. A Survey of Hammett Substituent Constants and Resonance and Field Parameters Chem. Rev. 1991, 91 (2) 165-195