Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory - Condensed Matter > Mesoscale and Nanoscale PhysicsReportar como inadecuado




Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory - Condensed Matter > Mesoscale and Nanoscale Physics - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Abstract: We present a systematic study of the photo-absorption spectra of variousSi$ {n}$H$ {m}$ clusters n=1-10, m=1-14 using the time-dependent densityfunctional theory TDDFT. The method uses a real-time, real-spaceimplementation of TDDFT involving full propagation of the time dependentKohn-Sham equations. Our results for SiH$ {4}$ and Si$ {2}$H$ {6}$ show goodagreement with the earlier calculations and experimental data. We find that forsmall clusters n<7 the photo-absorption spectrum is atomic-like while for thelarger clusters it shows bulk-like behaviour. We study the photo-absorptionspectra of silicon clusters as a function of hydrogenation. For singlehydrogenation, we find that in general, the absorption optical gap decreasesand as the number of silicon atoms increase the effect of a single hydrogenatom on the optical gap diminishes. For further hydrogenation the optical gapincreases and for the fully hydrogenated clusters the optical gap is largercompared to corresponding pure silicon clusters.



Autor: Juzar Thingna, R. Prasad, S. Auluck

Fuente: https://arxiv.org/







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