Force field parameters for large-scale computational modeling of sensitized TiO2 surfaces

Sabas G. Abuabara; Jose A. Gascon; Cheryl Suet-Yee Leung; Luis G. C. Rego; Victor S. Batista

doi:10.1117/12.677408

30 August 2006 Force field parameters for large-scale computational modeling of sensitized TiO₂ surfaces

Sabas G. Abuabara, Jose A. Gascon, Cheryl Suet-Yee Leung, Luis G. C. Rego, Victor S. Batista

Proceedings Volume 6325, Physical Chemistry of Interfaces and Nanomaterials V; 63250R (2006) https://doi.org/10.1117/12.677408
Event: SPIE Optics + Photonics, 2006, San Diego, California, United States

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.

Citation Download Citation

Sabas G. Abuabara, Jose A. Gascon, Cheryl Suet-Yee Leung, Luis G. C. Rego, and Victor S. Batista "Force field parameters for large-scale computational modeling of sensitized TiO₂ surfaces", Proc. SPIE 6325, Physical Chemistry of Interfaces and Nanomaterials V, 63250R (30 August 2006); https://doi.org/10.1117/12.677408

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