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Proceedings Paper

Force field parameters for large-scale computational modeling of sensitized TiO2 surfaces
Author(s): Sabas G. Abuabara; Jose A. Gascon; Cheryl Suet-Yee Leung; Luis G. C. Rego; Victor S. Batista
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Paper Abstract

Force field parameters for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio molecular dynamics simulations and geometry optimization based on Density Functional Theory (DFT). The resulting force field, composed of Coulomb, van der Waals and harmonic interactions, reproduces the ab initio structures and the phonon spectra density profiles of TiO2-anatase nanostructures functionalized with catechol, a prototype of an aromatic linker commonly used to sensitize TiO2 nanoparticles with Ru(II)-polypyridyl dyes. In addition, simulations of interfacial electron injection and electron-hole relaxation dynamics demonstrate the capabilities of the resulting molecular mechanics force-field, as applied in conjunction with mixed quantum-classical methods, for modeling quantum processes that are critical for the overall efficiency of sensitized-TiO2 solar cells.

Paper Details

Date Published: 30 August 2006
PDF: 12 pages
Proc. SPIE 6325, Physical Chemistry of Interfaces and Nanomaterials V, 63250R (30 August 2006); doi: 10.1117/12.677408
Show Author Affiliations
Sabas G. Abuabara, Yale Univ. (United States)
Jose A. Gascon, Yale Univ. (United States)
Cheryl Suet-Yee Leung, Yale Univ. (United States)
Luis G. C. Rego, Univ. Federal de Santa Catarina (Brazil)
Victor S. Batista, Yale Univ. (United States)

Published in SPIE Proceedings Vol. 6325:
Physical Chemistry of Interfaces and Nanomaterials V
Mark Spitler; Frank Willig, Editor(s)

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