Ab initio studies of electron transfer: pathway analysis of effective transfer integrals

1992 ◽  
Vol 96 (7) ◽  
pp. 2855-2866 ◽  
Author(s):  
Congxin Liang ◽  
Marshall D. Newton
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Pathway Analysis ◽  
Electron Transfer Pathway ◽  
Transfer Integrals ◽  
Effective Transfer

scholarly journals Electron Delocalization in Mixed-Valence Keggin Polyoxometalates. Ab Initio Calculation of the Local Effective Transfer Integrals and Its Consequences on the Spin Coupling

2002 ◽  
Vol 124 (50) ◽  
pp. 15134-15140 ◽  
Author(s):  
Nicolas Suaud ◽  
Alejandro Gaita-Ariño ◽  
Juan Modesto Clemente-Juan ◽  
José Sánchez-Marín ◽  
Eugenio Coronado
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Mixed Valence ◽  
Spin Coupling ◽  
Electron Delocalization ◽  
Transfer Integrals ◽  
Effective Transfer

Packing Effect on the Transfer Integrals and Mobility in α,α′-bis(dithieno[3,2-b:2′,3′-d]thiophene) (BDT) and its Heteroatom-Substituted Analogues

2011 ◽  
Vol 64 (12) ◽  
pp. 1587 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad ◽  
Jingping Zhang
Keyword(s):  
Electron Transfer ◽  
Electron Mobility ◽  
Hole Mobility ◽  
Experimental Investigations ◽  
Hole Transfer ◽  
Space Group ◽  
Space Groups ◽  
Transfer Integrals ◽  
Packing Effect ◽  
Good Agreement

Theoretically calculated mobility has revealed that BDT is a hole transfer material, which is in good agreement with experimental investigations. The BDT, NHBDT, and OBDT are predicted to be hole transfer materials in the C2/c space group. Comparatively, hole mobility of BHBDT is 7 times while electron mobility is 20 times higher than the BDT. The packing effect for BDT and designed crystals was investigated by various space groups. Generally, mobility increases in BDT and its analogues by changing the packing from space group C2/c to space groups P1 or . In the designed ambipolar material, BHBDT hole mobility has been predicted 0.774 and 3.460 cm2 Vs–1 in space groups P1 and , which is 10 times and 48 times higher than BDT (0.075 and 0.072 cm2 Vs–1 in space groups P1 and ), respectively. Moreover, the BDT behaves as an electron transfer material by changing the packing from the C2/c space group to P1 and .

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