Artículo
Scherlis, D.A.; Fattebert, J.-L.; Marzari, N. "Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation" (2006) Journal of Chemical Physics. 124(19)
Consulte la política de Acceso Abierto del editor
Abstract:
The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of ε0. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher-order stacks and nanoaggregates. © 2006 American Institute of Physics.
Registro:
| Documento: | Artículo |
| Título: | Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation |
| Autor: | Scherlis, D.A.; Fattebert, J.-L.; Marzari, N. |
| Filiación: | Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Pabellón II, Buenos Aires C1428EHA, Argentina Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, United States Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology, Cambridge, MA 02139, United States Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, CA 94551, United States |
| Palabras clave: | Continuum solvent; Dielectric saturation; Quaterthiophene polymers; Terthiophene oligomers; Continuum mechanics; Dielectric properties; Oligomers; Saturation (materials composition); Solutions; Solvents; Surface tension; Positive ions |
| Año: | 2006 |
| Volumen: | 124 |
| Número: | 19 |
| DOI: | http://dx.doi.org/10.1063/1.2198811 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v124_n19_p_Scherlis.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v124_n19_p_Scherlis |
Referencias:
- Nguyen, T.-Q., Wu, J., Doan, V., Schwartz, B.J., Tolbert, S.H., (2000) Science, 288, p. 652
- Nguyen, T.-Q., Kwong, R.C., Thompson, M.E., Schwartz, B.J., (2000) Appl. Phys. Lett., 76, p. 2454
- Nguyen, T.-Q., Schwartz, B.J., Schaller, R.D., Johnson, J.C., Lee, L.F., Haber, L.H., Saykally, R.J., (2001) J. Phys. Chem. B, 105, p. 5153
- Kumar, P., Mehta, A., Mahurin, S.M., Dai, S., Dadmun, M.D., Sumpter, B.G., Barnes, M.D., (2004) Macromolecules, 37, p. 6132
- Sumpter, B.G., Kumar, P., Mehta, A., Barnes, M.D., Shelton, W.A., Harrison, R.J., (2005) J. Phys. Chem. B, 109, p. 7671
- Barnes, M.D., Mehta, A., Kumar, P., Sumpter, B.G., Noid, D.W., (2005) J. Polym. Sci., Part B: Polym. Phys., 43, p. 1571
- Traiphol, R., Sanguansat, P., Srikhirin, T., Kerdcharoen, T., Osotchan, T., (2006) Macromolecules, 39, p. 1165
- Carswell, A.D.W., O'Rear, E.A., Grady, B.P., (2003) J. Am. Chem. Soc., 125, p. 14793
- Sirringhaus, H., Brown, P.J., Friend, R.H., (1999) Nature (London), 401, p. 685
- Ferretti, A., Ruini, A., Molinari, E., Caldas, M.J., (2003) Phys. Rev. Lett., 90, p. 86401
- Brádas, J.L., Calbert, J.P., Filho Da Silva, D.A., Cornil, J., (2002) Proc. Natl. Acad. Sci. U.S.A., 99, p. 5804
- Beljonne, D., Pourtois, G., Silva, C., Hennebicq, H., Herz, L.M., Friend, R.H., Scholes, G.D., Brádas, J.L., (2002) Proc. Natl. Acad. Sci. U.S.A., 99, p. 10982
- Spano, F.C., (2005) J. Chem. Phys., 122, p. 234701
- Mishina, E., Tamura, T., Sakaguchi, H., Kulyuk, L., Nakabayashi, S., (2004) J. Chem. Phys., 120, p. 9763
- Jager, E.W.H., Smela, E., Inganäs, O., (2000) Science, 290, p. 1540
- Gross, M., Müller, D.C., Nothofer, H., Scherf, U., Neher, D., Bräuchle, C., Meerholz, K., (2000) Nature (London), 405, p. 661
- Pappenfus, T.M., Chesterfield, R.J., Frisbie, C.D., Mann, K.R., Casado, J., Raff, J.D., Miller, L.L., (2002) J. Am. Chem. Soc., 124, p. 4184
- Scherlis, D.A., Marzari, N., (2005) J. Am. Chem. Soc., 127, p. 3207
- Hill, M.G., Penneau, J.-F., Zinger, B., Mann, K.R., Miller, L.L., (1992) Chem. Mater., 4, p. 1106
- Miller, L.L., Mann, K.R., (1996) Acc. Chem. Res., 29, p. 417
- Levillain, E., Roncali, J., (1999) J. Am. Chem. Soc., 121, p. 8760
- Scherlis, D.A., Marzari, N., (2004) J. Phys. Chem. B, 108, p. 17791
- Tsuzuki, S., Honda, K., Azumi, R., (2002) J. Am. Chem. Soc., 124, p. 12200
- Brocks, G., (2000) J. Chem. Phys., 112, p. 5353
- Scherlis, D.A., Fattebert, J.-L., Gygi, F., Cococcioni, M., Marzari, N., (2006) J. Chem. Phys., 124, p. 74103
- Baroni, S., Dal Corso, A., De Gironcoli, S., http://www.quantum-espresso.org/; Vanderbilt, D., (1990) Phys. Rev. B, 41, p. 7892
- Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
- Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999
- Fattebert, J.-L., Gygi, F., (2002) J. Comput. Chem., 23, p. 662
- Fattebert, J.-L., Gygi, F., (2003) Int. J. Quantum Chem., 93, p. 139
- Cococcioni, M., Mauri, F., Ceder, G., Marzari, N., (2005) Phys. Rev. Lett., 94, p. 145501
- Graf, D.D., Ruan, R.G., Campbell, J.P., Miller, L.L., Mann, K.R., (1997) J. Am. Chem. Soc., 119, p. 5888
- Jakowski, J., Simons, J., (2003) J. Am. Chem. Soc., 125, p. 16089
- Bäuerle, P., Segelbacher, U., Maier, A., Mehring, M., (1993) J. Am. Chem. Soc., 115, p. 10217
- Zotti, G., Schiavon, G., Berlin, A., Pagani, G., (1993) Chem. Mater., 5, p. 430
- Hapiot, P., Audebert, P., Monnier, K., Pernaut, J.-M., Garcia, P., (1994) Chem. Mater., 6, p. 1549
- Apperloo, J.J., Janssen, R.A.J., (1999) Synth. Met., 101, p. 373
Citas:
---------- APA ----------
Scherlis, D.A., Fattebert, J.-L. & Marzari, N. (2006) . Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation. Journal of Chemical Physics, 124(19).http://dx.doi.org/10.1063/1.2198811
---------- CHICAGO ----------
Scherlis, D.A., Fattebert, J.-L., Marzari, N. "Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation" . Journal of Chemical Physics 124, no. 19 (2006).http://dx.doi.org/10.1063/1.2198811
---------- MLA ----------
Scherlis, D.A., Fattebert, J.-L., Marzari, N. "Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation" . Journal of Chemical Physics, vol. 124, no. 19, 2006.http://dx.doi.org/10.1063/1.2198811
---------- VANCOUVER ----------
Scherlis, D.A., Fattebert, J.-L., Marzari, N. Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation. J Chem Phys. 2006;124(19).http://dx.doi.org/10.1063/1.2198811
