Protonation effects on electron transport through diblock molecular junctions: A theoretical study

Science in China, Series B: Chemistry

Volumn 51, Issue 12, 2008, Pages 1159-1165

  Li, Zhenyu ^a,b   Huang, Jing ^a   Li, Qunxiang ^a   Yang, Jinlong ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b Bldg 142   (United States)

Author keywords

Electron transport; First principles; Protonation; Rectification

Indexed keywords

DENSITY FUNCTIONAL THEORY; DIFFERENTIAL EQUATIONS; DISTILLATION; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; ELECTRONS; GREEN'S FUNCTION; MOLECULAR ELECTRONICS; MOLECULES; OLIGOMERS; POLYMERS; PROTONATION; TRANSPORT PROPERTIES;

CURRENT DIRECTIONS; DIBLOCK; ELECTRON TRANSPORT; ELECTRON TRANSPORTS; FIRST PRINCIPLES; GOLD ELECTRODES; MOLECULAR JUNCTIONS; MOLECULAR WIRES; NONEQUILIBRIUM GREEN'S FUNCTION METHODS; PROTONATION EFFECTS; RECTIFICATION;

ELECTRIC RECTIFIERS;

EID: 57349128916     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-008-0134-0     Document Type: Article

References (27)

1. A. Nitzan M. A. Ratner 2003 Electron transport in molecular wire junctions Science 300 1384 1389
2. C. Joachim M. A. Ratner 2005 Molecular electronics: some views on transport junctions and beyond Proc Natl Acad Sci U S A 102 8801 8808
3. R. M. Metzger 2003 Unimolecular electrical rectifiers Chem Rev 103 3803 3834
4. A. Aviram M. A. Ratner 1974 Molecular rectifiers Chem Phys Lett 29 277 283
5. M.-K. Ng D.-C. Lee L. Yu 2002 Molecular diodes based on conjugated diblock co-oligomers J Am Chem Soc 124 11862 11863
6. M.-K. Ng L. Yu 2002 Synthesis of amphiphilic conjugated diblock oligomers as molecular diodes Angew Chem Int Ed 41 3598 3601
7. P. Jiang G. M. Morales W. You L. Yu 2004 Synthesis of diode molecules and their sequential assembly to control electron transport Angew Chem Int Ed 43 4471 4475
8. G. M. Morales P. Jiang S. Yuan Y. Lee A. Sanchez W. You L. Yu 2005 Inversion of the rectifying effect in diblock molecular diodes by protonation J Am Chem Soc 127 10456 10457
9. J. Taylor M. Brandbyge K. Stokbro 2002 Theory of rectification in tour wires: the role of electrode coupling Phys Rev Lett 89 138301-1 4
10. Z. Li D. S. Kosov 2006 Dithiocarbamate anchoring in molecular wire junctions: a first principles study J Chem Phys B 110 9896 9898
11. Z. Li D. S. Kosov 2006 Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group J Chem Phys B 110 19116 19120
12. J. Taylor H. Guo J. Wang 2001 Ab initio modeling of quantum transport properties of molecular electronic devices Phys Rev B 63 245407-1 13
13. M. Brandbyge J.-L. Mozos P. Ordejon J. Taylor K. Stokbro 2002 Density-functional method for nonequilibrium electron transport Phys Rev B 65 165401-1 17
14. Y. Xue M. A. Ratner 2003 Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport Phys Rev B 68 115406-1 18
15. F. Chen J. He C. Nuckolls T. Roberts J. E. Klare S. Lindsay 2005 A molecular switch based on potential-induced changes of oxidation state Nano Lett 5 503 506
16. Y. Girard M. Kondo K. Yoshizawa 2006 Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch Chem Phys 327 77 84
17. J. M. Soler E. Artacho J. Gale A. Garcia J. Junquera P. Ordejon D. Sanchez-Portal 2002 The siesta method for ab initio order-N materials simulation J Phys: Condens Matter 14 2745 2779
18. N. Troullier J. L. Martins 1991 Efficient pseudopotentials for plane-wave calculations Phys Rev B 43 1993 2006
19. J. P. Perdew A. Zunger 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys Rev B 23 5048 5079
20. ATK version 2.0, Atomistix A/S (www.atomistix.com).
21. S. K. Nielsen M. Brandbyge K. Hansen K. Stokbro J. M. van Ruitenbeek F. Besenbacher 2002 Current-voltage curves of atomic-sized transition metal contacts: an explanation of why au is ohmic and pt is not Phys Rev Lett 89 066804-1 4
22. J. Huang Q. X. Li H. Ren H. B. Su J. L. Yang 2006 Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch J Chem Phys 125 184713-1 4
23. R. Landauer 1970 Electrical resistance of disordered one dimensional lattices Philos Mag 21 863 867
24. X. J. Wu Q. X. Li J. Huang J. L. Yang 2005 Nonequilibrium electronic transport of 4,4-bipyridine molecular junction J Chem Phys 123 184712-1 6
25. I. I. Oleynik M. A. Kozhushner V. S. Posvyanskii L. Yu 2006 Rectification mechanism in diblock oligomer molecular diodes Phys Rev Lett 96 096803-1 4
26. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery Jr J A, Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C, Pople J A. GAUSSIAN03 Revision C.02; Gaussian Inc. Wallingford, CT, 2004
27. Z. Li D. S. Kosov 2007 Nature of well-defined conductance of amine-anchored molecular junctions: Density function calculations Phys Rev B 76 035415-1 7