Time-dependent density-functional calculations of S[sub 0]–S[sub 1] transition energies of poly(p-phenylene vinylene)

2004 ◽  
Vol 121 (1) ◽  
pp. 609 ◽  
Author(s):  
Young-Kyu Han ◽  
Sang Uck Lee
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Time Dependent ◽  
Phenylene Vinylene ◽  
Transition Energies ◽  
Dependent Density

Introducing Color Centers to Silicon Carbide Nanocrystals for In Vivo Biomarker Applications: A First Principles Study

2013 ◽  
Vol 740-742 ◽  
pp. 641-644
Author(s):  
Bálint Somogyi ◽  
Viktor Zólyomi ◽  
Adam Gali
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Near Infrared ◽  
Living Cells ◽  
Time Dependent ◽  
Color Centers ◽  
Dependent Density

Molecule-sized fluorescent emitters are much sought-after to probe biomolecules in living cells. We demonstrate here by time-dependent density functional calculations that the experimentally achievable 1-2 nm sized silicon carbide nanocrystals can emit light in the nearinfrared region after introducing appropriate color centers in them. These near-infrared luminescent silicon carbide nanocrystals may act as ideal fluorophores for in vivo bioimaging.

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