A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

Annals of the New York Academy of Sciences

Volumn 1006, Issue , 2003, Pages 68-81

  Simón Manso, Yamil ^a,b   Gonzalez, Carlos ^a   Mujica, Vladimiro ^b,c   Aray, Yosslen ^a,d   Marquez, Manuel ^a,e,f  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

^c FACULTAD DE CIENCIAS   (Venezuela)

^d INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^e Nanotechnology Lab   (United States)

^f LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Charge rearrangement; DFT; Molecular electronics; Negative differential resistance

Indexed keywords

2' AMINO 4,4' BIS(ETHYNYLPHENYL) 5' NITRO 1 BENZENETHIOLATE; BENZENE DERIVATIVE; ETHYLENE DERIVATIVE; FLUORINE; OLIGOMER; PHENYL GROUP; PHENYLETHYLENE; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

CALCULATION; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFERENCE PAPER; CONJUGATION; DENSITY; ELECTRIC FIELD; ELECTRIC POTENTIAL; ELECTRODE; ELECTRONICS; MEASUREMENT; THEORETICAL MODEL; VALIDATION PROCESS;

EID: 9144263597     PISSN: 00778923     EISSN: None     Source Type: Book Series    
DOI: 10.1196/annals.1292.004     Document Type: Conference Paper

References (24)

1. CHEN, J., W. WANG, M.A. REED, et al. 2000. Room-temperature negative differential resistance in nanoscale molecular junctions. Appl. Phys. Lett. 77: 1224.
2. MUJICA, V., M. KEMP & M. RATNER. 1994. Electron conduction in molecular wires. I. A scattering formalism. J. Chem. Phys. 101: 6849.
3. MUJICA, V., M. KEMP, A. ROITBERG & M. RATNER. 1996. Current-voltage characteristics of molecular wires: eigenvalue staircase, coulomb blockade, and rectification. J. Chem. Phys. 104: 7296.
4. SAUTET, P. & C. JOACHIM. 1988. Electronic interference produced by a benzene embedded in a polyacetylene chain. Chem. Phys. Lett. 153: 511.
5. MAGOGA, M. & C. JOACHIM. 1998. Minimal attenuation for tunneling through a molecular wire. Phys. Rev. B. 57: 1820.
6. TIAN, W.D., S.H. DATTA, S. HONG, et al. 1998. Conductance spectra of molecular wires. J. Chem. Phys. 109: 2874.
7. SAMANTA, M.P., W. TIAN, S. DATTA, et al. 1996. Electronic conduction through organic molecules. Phys. Rev. B. 53: 7626.
8. SEMINARIO, J.M., A.G. ZACARIAS & J.M. TOUR. 2000. Theoretical study of a molecular resonant tunneling diode. J. Am. Chem. Soc. 122: 3015.
9. DONHAUSER, Z.J., B.A. MANTOOH, K.F. KELLY, et al. 2001. Conductance switching in single molecules through conformational changes. Science 292: 2303.
10. MUJICA, V., A.E. ROITBERG & M. RATNER. 2000. Molecular wire conductance: electrostatic potential spatial profile. J. Chem. Phys. 112: 6834.
11. GONZALEZ, C., V. MUJICA & M. RATNER. 2002. Modeling the electrostatic potential spatial profile of molecular junctions. Ann. N.Y. Acad. Sci. 960: 163.
12. Di VENTRA, M., S.T. PANTELIDES & N.D. LANG. 2000. First-principles calculation of transport properties of a molecular device. Phys. Rev. Lett. 84: 979.
13. BECKE, A.D. 1993. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98: 5648.
14. FRISCH, M.J., et al. 1998. GAUSSIAN 98 Rev. A.7 Gaussian Inc., Pittsburgh.
15. C. GONZALEZ & T.C. ALLISON. 2001. TURBO-OPT beta version. Gaithersburg.
16. BADER, R.F.W. 1994. Atoms in Molecules. A Quantum Theory. International Series of Monographs in Chemistry 22. Claredon Press, Oxford.
17. PERDEW, J.P., K. BURKE & M. ENZERHOF. 1996. Generalized gradient approximation made simple. Phys. Rev. Lett. 77: 3865.
18. TROULLIER, N. & J.L. MARTINS. 1991. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B. 43: 1993.
19. KLEINMAN, L. & D.M. BYLANDER. 1982. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48: 1425.
20. SÁNCHEZ-PORTAL, D., P. ORDEJÓN, E. ARTACHO & J.M. SOLER. 1997. Density-functional method for very large systems with LCAO basis sets. Int. J. Quantum Chem. 65: 453.
21. ESAKI, L. 1958. New phenomenon in narrow germanium p-n junctions. Phys. Rev. 109: 603.
22. CHANG, L.L., L. ESAKI & R. TSU. 1974. Resonant tunneling in semiconductor double barriers. Appl. Phys. Lett. 24: 593.
23. CAPASSO, F. & S. DATTA. 1990. Quantum electron devices. Phys. Today 43: 74.
24. CRC Handbook of Chemistry and Physics, 70th edn., E93. 1989. CRC Press, Boca Raton.