Numerical investigation of a molecular switch based on conformational change, with the inclusion of contacts

Journal of Computational Electronics

Volumn 4, Issue 1-2, 2005, Pages 87-90

  Girlanda, Michele ^a   Cacelli, Ivo ^a   Ferretti, Alessandro ^b   Macucci, Massimo ^a,c  

^a UNIVERSITY OF PISA   (Italy)

^b AREA DELLA RICERCA   (Italy)

^c CNR   (Italy)

Author keywords

Intramolecular barriers; Molecular electronics; Molecular switch

Indexed keywords

EID: 25144466041     PISSN: 15698025     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10825-005-7114-9     Document Type: Article

References (13)

1. P. Damle, T. Rakshit, M. Paulsson, and S. Datta, "Current-voltage characteristics of molecular conductors: Two versus three terminal," IEEE Trans. on Nanotechnology, 1, 145 (2002). 10.1109/ TNANO.2002.806825
2. A.W. Ghosh, T. Rakshit, and S. Datta, "Gating of a molecular transistor: Electrostatic and conformational," Nanoletters, 4, 565 (2004).
3. J.P. Launay and C. Coudret, "Chemical approaches of molecular switches," Ann. N.Y. Acad. Sci., 852, 116 (1998).
4. J.M. Seminario, A.G. Zacarias, and J.M. Tour, "Theoretical study of a molecular resonant tunneling diode," J. Am. Chem. Soc., 122, 3015 (2000). 10.1021/ja992936h
5. C.W. Bauschlicher Jr. and A. Ricca, "Conductivity at low temperatures, are the rings eclipsed or perpendicular?," Chem. Phys. Lett., 369, 415 (1998). 10.1016/S0009-2614(02)02047-X
6. M. Girlanda, I. Cacelli, A. Ferretti, and M. Macucci, "Conductance modulation in molecular devices via field-induced conformational change," to be published in IEEE Transactions on Nanotechnology.
7. I. Cacelli, A. Ferretti, M. Girlanda, and M. Macucci, "Theoretical study of molecular switches based on electrically induced conformational changes," to be published.
8. S. Franzen, "Density functional calculation of a potential energy surface for alkane thiols on Au(1 1 1) as function of alkane chain length," Chem. Phys. Lett., 381, 315 (2003). 10.1016/ j.cplett.2003.08.126
9. A. Ricca and C.W. Bauschlicher Jr., "Interaction of a conjugated phenylene ethynylene trimer with a Au(1 1 1) surface," Chem. Phys. Lett., 372, 873 (2003). 10.1016/S0009-2614(03)00514-1
10. Y. Karzazi, X. Crispin, O. Kwon, J.L. Brédas, and J.L. Cornil, "Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires,́ Chem. Phys. Lett., 387, 502 (2004). 10.1016/j.cplett.2004.02.054
11. M. Girlanda and M. Macucci, "Theoretical analysis and numerical simulation of intramolecular barriers in polyphenyl-based molecular devices," J. Phys. Chem. A, 107, 706 (2003). 10.1021/jp021912l
12. A.D. Becke, "Density-functional thermochemistry. III. The role of exact exchange" J. Chem. Phys. 98, 5648 1993 10.1063/1.464913
13. M.J. Frish et al., "Gaussian 03, revision A.1" (Gaussian, Inc., Pittsburgh PA, 2003)