The closo-Si12C12 molecule from cluster to crystal: Effects of hydrogenation and oligomerization on excited states

Excited state properties of chain and cyclic oligomers of closo-Si12C12 moieties are calculated using time-dependent density functional theory methods. Ultraviolet, visible, and near-infrared photo-absorption properties are described for oligomers that form by linking closo-Si12C12 monomer moieties...

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Veröffentlicht in:	The Journal of chemical physics 2017-06, Vol.146 (23), p.234302-234302
Hauptverfasser:	Duan, Xiaofeng F., Burggraf, Larry W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Cyclic oligomers Density functional theory Electrons Excitation Excitons Holes (electron deficiencies) Hydrogenation Near infrared radiation Oligomerization Oligomers Properties (attributes) Separation Silicon Time dependence
Online-Zugang:	Volltext
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