Conductance through carbosilane cage compounds: A computational investigation

Journal of Physical Chemistry C

Volumn 117, Issue 42, 2013, Pages 21692-21699

  Löfås, Henrik ^a   Emanuelsson, Rikard ^a   Ahuja, Rajeev ^a,b   Grigoriev, Anton ^a   Ottosson, Henrik ^a  

^a UPPSALA UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; MICROELECTRONICS; RESISTORS; SILICON COMPOUNDS; SUPRAMOLECULAR CHEMISTRY;

COMPUTATIONAL INVESTIGATION; CONDUCTANCE CHANNELS; CONFORMATIONAL FLEXIBILITY; DESTRUCTIVE INTERFERENCE; EQUIVALENT CURRENTS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; PARALLEL BRIDGES; SINGLE-MOLECULE ELECTRONICS;

DENSITY FUNCTIONAL THEORY;

EID: 84886707430     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp407485n     Document Type: Article

References (43)

1. Klausen, R. S.; Widawsky, J. R.; Steigerwald, M. L.; Venkataraman, L.; Nuckolls, C. Conductive Molecular Silicon J. Am. Chem. Soc. 2012, 134, 4541-4544
2. George, C. B.; Ratner, M. A.; Lambert, J. B. Strong Conductance Variation in Conformationally Constrained Oligosilane Tunnel Junctions J. Phys. Chem. A 2009, 113, 3876-3880
3. Michl, J.; West, R. Conformations of Linear Chains. Systematics and Suggestions for Nomenclature Acc. Chem. Res. 2000, 33, 821-823
4. Kumada, M.; Tamao, K. In Advances in Organometallic Chemistry; Stone, F. G. A.; West, R., Eds.; Academic Press: 1968; Vol. 6, pp 19-117.
5. Gilman, H.; Atwell, W. H.; Schwebke, G. L. Ultraviolet Properties of Compounds Containing the Silicon-Silicon Bond J. Organomet. Chem. 1964, 2, 369-371
6. Gilman, H.; Atwell, W. H.; Schwebke, G. L. Ultraviolet Properties of Some Polysilanes Chem. Ind. (London) 1964, 25, 1063
7. Sakurai, H.; Kumada, M. The Ultraviolet Spectra of Some Polysilanes Bull. Chem. Soc. Jpn. 1964, 37, 1894-1895
8. Hague, D. N.; Prince, R. H. Ultraviolet Spectra of Phenyldisilicon Derivatives Chem. Ind. (London) 1964, 1492
9. Michl, J.; West, R. Silicon-Containing Polymers; Kluwer Academic Publishers: Dordrecht, 2000; pp 499-530.
10. Miller, R. D.; Michl, J. Polysilane High Polymers Chem. Rev. 1989, 89, 1359-1410
11. West, R. The Chemistry of Organic Silicon Compounds; John Wiley & Sons, Ltd.: Chichester, UK, 2003; Vol. 3, pp 541-563.
12. West, R. In Comprehensive Organometallic Chemistry II; Abel; E. W., Stone; F. G. A., Wilkinson, G., Eds.; Elsevier: Oxford, England, 1995; Vol. 2, pp 77-110.
13. West, R. In Organic Silicon Compounds (1989); Patai, S.; Rappoport, Z., Eds.; John Wiley & Sons, Ltd.: Chichester, UK, 2004; pp 1207-1240.
14. Fogarty, H. A.; Tsuji, H.; David, D. E.; Ottosson, C.-H.; Ehara, M.; Nakatsuji, H.; Tamao, K.; Michl, J. Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum J. Phys. Chem. A 2002, 106, 2369-2373
15. Tsuji, H.; Terada, M.; Toshimitsu, A.; Tamao, K. σσ* Transition in anti, cisoid Alternating Oligosilanes: Clear-Cut Evidence for Suppression of Conjugation Effect by a cisoid Turn J. Am. Chem. Soc. 2003, 125, 7486-7487
16. Fogarty, H. A.; Casher, D. L.; Imhof, R.; Schepers, T.; Rooklin, D. W.; Michl, J. σ Bonds: Electronic Structure, Photophysics, and Photochemistry of Oligosilanes Pure Appl. Chem. 2003, 75, 999-1020
17. Fukazawa, A.; Tsuji, H.; Tamao, K. all-anti -Octasilane: Conformation Control of Silicon Chains Using the Bicyclic Trisilane as a Building Block J. Am. Chem. Soc. 2006, 128, 6800-6801
18. Wallner, A.; Emanuelsson, R.; Baumgartner, J.; Marschner, C.; Ottosson, H. Coupling of Disilane and Trisilane Segments Through Zero, One, Two, and Three Disilanyl Bridges in Cyclic and Bicyclic Saturated Carbosilanes Organometallics 2013, 32, 396-405
19. Solomon, G. C.; Herrmann, C.; Hansen, T.; Mujica, V.; Ratner, M. A. Exploring Local Currents in Molecular Junctions Nat. Chem. 2010, 2, 223-228
20. Ernzerhof, M.; Bahmann, H.; Goyer, F.; Zhuang, M.; Rocheleau, P. Electron Transmission through Aromatic Molecules J. Chem. Theory Comput. 2006, 2, 1291-1297
21. Grigoriev, A.; Sköldberg, J.; Wendin, G.; Crljen, Ž. Critical Roles of Metal-Molecule Contacts in Electron Transport through Molecular-Wire Junctions Phys. Rev. B 2006, 74, 045401
22. Vazquez, H.; Skouta, R.; Schneebeli, S.; Kamenetska, M.; Breslow, R.; Venkataraman, L.; Hybertsen, M. S. Probing the Conductance Superposition Law in Single-Molecule Circuits with Parallel Paths Nat. Nanotechnol. 2012, 7, 663-667
23. Reuter, M. G.; Solomon, G. C.; Hansen, T.; Seideman, T.; Ratner, M. A. Understanding and Controlling Crosstalk between Parallel Molecular Wires J. Phys. Chem. Lett. 2011, 2, 1667-1671
24. Nicholson, K. T.; Zhang, K.; Banaszak Holl, M. M.; McFeely, F. R.; Calzaferri, G.; Pernisz, U. C. Formation of Mixed Layers Derived from Functional Silicon Oxide Clusters on Gold Langmuir 2001, 17, 7879-7885
25. Owens, T. M.; Nicholson, K. T.; Banaszak Holl, M. M.; Süzer, S. Formation of Alkylsilane-Based Monolayers on Gold J. Am. Chem. Soc. 2002, 124, 6800-6801
26. Owens, T. M.; Süzer, S.; Banaszak Holl, M. M. Variable Energy X-ray Photoemission Studies of Alkylsilane Based Monolayers on Gold J. Phys. Chem. B 2003, 107, 3177-3182
27. Schneider, K.; Lu, W.; Owens, T.; Fosnacht, D.; Holl, M.; Orr, B. Monolayer Pattern Evolution via Substrate Strain-Mediated Spinodal Decomposition Phys. Rev. Lett. 2004, 93, 166104
28. Chen, Y.; Banaszak Holl, M. M.; Orr, B. G. The Bonding Geometry of Alkylsilanes on Gold: Relation to Surface Pattern Development and STM Image Contrast Surf. Sci. 2007, 601, 1937-1943
29. Ekström, U.; Ottosson, H.; Norman, P. Characterization of the Chemisorption of Methylsilane on a Au(1,1,1) Surface from the Silicon K- and L-Edge Spectra: A Theoretical Study Using the Four-Component Static Exchange Approximation J. Phys. Chem. C 2007, 111, 13846-13850
30. Grönbeck, H.; Curioni, A.; Andreoni, W. Thiols and Disulfides on the Au(111) Surface: The Headgroup-Gold Interaction J. Am. Chem. Soc. 2000, 122, 3839-3842
31. Marqués-González, S.; Yufit, D. S.; Howard, J. A. K.; Martín, S.; Osorio, H. M.; García-suárez, V. M.; Nichols, R. J.; Higgins, S. J.; Cea, P.; Low, P. J. Simplifying the Conductance Profiles of Molecular Junctions: The Use of the Trimethylsilylethynyl Moiety as a Molecule-Gold Contact Dalton Trans. 2012, 42, 338-341
32. Katsonis, N.; Marchenko, A.; Fichou, D.; Barrett, N. Investigation on the Nature of the Chemical Link between Acetylenic Organosilane Self-Assembled Monolayers and Au(111) by Means of Synchrotron Radiation Photoelectron Spectroscopy and Scanning Tunneling Microscopy Surf. Sci. 2008, 602, 9-16
33. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
34. Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional J. Chem. Phys. 1999, 110, 5029-5036
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, V.; Petersson, G. A.; Gaussian 09, Revision A. 1; Gaussian Inc.: Wallingford, CT, 2009.
36. Brandbyge, M.; Mozos, J.-L.; Ordejon, P.; Taylor, J.; Stokbro, K. Density-Functional Method for Nonequilibrium Electron Transport Phys. Rev. B 2002, 65, 165401
37. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sánchez-Portal, D. The SIESTA Method for Ab Initio Order- N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779
38. Artacho, E.; Anglada, E.; Diéguez, O.; Gale, J. D.; García, A.; Junquera, J.; Martin, R. M.; Ordejon, P.; Pruneda, J. M.; Sanchez-Portal, D. The SIESTA Method; Developments and Applicability J. Phys.: Condens. Matter 2008, 20, 064208
39. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
41. Cheng, Z. L.; Skouta, R.; Vazquez, H.; Widawsky, J. R.; Schneebeli, S.; Chen, W.; Hybertsen, M. S.; Breslow, R.; Venkataraman, L. In Situ Formation of Highly Conducting Covalent Au-C Contacts for Single-Molecule Junctions Nat. Nanotechnol. 2011, 6, 353-357
42. Okabayashi, N.; Paulsson, M.; Ueba, H.; Konda, Y.; Komeda, T. Inelastic Tunneling Spectroscopy of Alkanethiol Molecules: High-Resolution Spectroscopy and Theoretical Simulations Phys. Rev. Lett. 2010, 104, 077801
43. Paulsson, M.; Brandbyge, M. Transmission Eigenchannels from Nonequilibrium Green's Functions Phys. Rev. B 2007, 76, 115117