Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States, and Electronic Spectra

2020 ◽  
Vol 124 (24) ◽  
pp. 13196-13205
Author(s):  
Mohsen Ajdari ◽  
Tanja Schmitt ◽  
Marvin Hoffmann ◽  
Friedrich Maass ◽  
Hilmar Reiss ◽  
...  
Keyword(s):  
Quantitative Determination ◽  
Electronic Properties ◽  
Electronic Spectra ◽  
Triplet States ◽  
Singlet And Triplet States

THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE

2013 ◽  
Vol 12 (07) ◽  
pp. 1350067
Author(s):  
F. NADERI ◽  
M. R. MOMENI ◽  
F. A. SHAKIB
Keyword(s):  
Charge Transfer ◽  
Hydrogen Storage ◽  
Electronic Properties ◽  
Vibrational Frequency ◽  
Theoretical Study ◽  
Binding Energies ◽  
Triplet States ◽  
Electronic Excitations ◽  
Singlet And Triplet States ◽  
Homo Lumo

The structural stabilities and electronic properties of singlet and triplet states C 24X12 heterofullerenes where X = B , Al , C , Si , N , and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C 24 B 12 and C 24 N 12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B , Al , N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 24 Al 12 followed by C 24 Si 12 and C 24 P 12, provokes further investigations on their possible application for hydrogen storage.

Quantitative determination of longitudinal and transverse cross-relaxation rates

1999 ◽  
Vol 96 (9/10) ◽  
pp. 1608-1615
Author(s):  
T. E. Malliavin ◽  
H. Desvaux ◽  
M. A. Delsuc
Keyword(s):  
Quantitative Determination ◽  
Cross Relaxation ◽  
Relaxation Rates

Quantitative Determination of Gallic acid and Cyanidin-3-O-Glucoside within Sumac Extracts by HPLC-MS/MS

Planta Medica ◽  
2011 ◽  
Vol 77 (12) ◽  
Author(s):  
M Koşar ◽  
F Göger ◽  
N Kırımer ◽  
KHC Başer
Keyword(s):  
Quantitative Determination ◽  
Gallic Acid
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