Electronic structure, geometry, and stability of organic cations, dications, and donor-acceptor complexes

1996 ◽  
Vol 45 (3) ◽  
pp. 514-520 ◽  
Author(s):  
A. L. Chistyakov ◽  
I. V. Stankevich ◽  
I. S. Akhrem ◽  
N. P. Gambaryan ◽  
M. E. Vol'pin
Keyword(s):  
Electronic Structure ◽  
Organic Cations ◽  
Donor Acceptor ◽  
Structure Geometry

Molecular and electronic structure, and stability of organic cations, dications and donor-acceptor complexes

1993 ◽  
Vol 42 (5) ◽  
pp. 805-809 ◽  
Author(s):  
I. V. Stankevich ◽  
A. L. Chistyakov ◽  
I. S. Ahhrem ◽  
A. V. Orlinkov ◽  
M. E. Vol'pin
Keyword(s):  
Electronic Structure ◽  
Organic Cations ◽  
Structure And Stability ◽  
Donor Acceptor ◽  
Molecular And Electronic Structure

The first bis gem donor-acceptor substituted allene: synthesis, geometry, and electronic structure

1981 ◽  
Vol 103 (20) ◽  
pp. 6142-6147 ◽  
Author(s):  
Robert Weiss ◽  
Hilmar Wolf ◽  
Ulrich Schubert ◽  
Timothy Clark
Keyword(s):  
Electronic Structure ◽  
Donor Acceptor

Electronic structure of new donor acceptor substituted chromophores

1999 ◽  
Vol 101 (1-3) ◽  
pp. 514-515
Author(s):  
S. Schrader ◽  
H. Schürmann ◽  
N. Koch ◽  
A.H, Otto ◽  
D. Prescher
Keyword(s):  
Electronic Structure ◽  
Donor Acceptor

Simulation of Vacancy Pairs in GaN Using Tight-Binding Molecular Dynamics

1997 ◽  
Vol 482 ◽  
Author(s):  
Derrick E. Boucher ◽  
Zoltán A. Gál ◽  
Gary G. DeLeo ◽  
W. Beall Fowler
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Total Energy ◽  
Formation Energy ◽  
Tight Binding ◽  
Md Simulations ◽  
Shallow Donor ◽  
Shallow Acceptor ◽  
Structure Geometry ◽  
Donor Character

AbstractThe electronic structure, geometry and energetics of Ga vacancy pairs and N vacancy pairs in both wurtzite and zincblende GaN are investigated via molecular dynamics (MD) simulations using an empirical tight-binding (TB) model with total energy capabilities and supercells containing up to 216 atoms. Our calculations suggest that, by pairing, N vacancies, which in isolation act as shallow donors, can lower their collective formation energy by about 5 eV. In doing so, however, these N vacancies lose their shallow-donor character as the lattice relaxes in response to this aggregation. Contrasting with the N vacancies, the Ga vacancies are found to retain their isolated shallow acceptor behavior and do not gain significant energy upon aggregation. The possible implications for larger aggregate defects are discussed.

scholarly journals Photophysics, electronic structure and solar cell performance of a donor-acceptor poly(N-dodecyl-2,7-carbazole-alt-benzothiadiazole) copolymer

2018 ◽  
Vol 59 ◽  
pp. 202-212 ◽  
Author(s):  
Aimilios Koutsoubelitis ◽  
Kostas Seintis ◽  
Dimitrios Tsikritzis ◽  
Jules Oriou ◽  
Cyril Brochon ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solar Cell ◽  
Cell Performance ◽  
Solar Cell Performance ◽  
Donor Acceptor

Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks,

2009 ◽  
Vol 87 (7) ◽  
pp. 775-783 ◽  
Author(s):  
Hassan Rabaâ ◽  
Thomas R. Cundari ◽  
Mohammad A. Omary
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Tight Binding ◽  
Negative Energy ◽  
Large Contribution ◽  
Redox Potentials ◽  
Absorption Bands ◽  
Metallic Behavior ◽  
Charge Delocalization ◽  
Donor Acceptor

. The [Pt(tbtrpy)(X)][TCNQ] (X = OH or SH) complexes form sandwich stacks with nitrile acceptors leading to extended-chain supramolecular assemblies, tbtrpy = 4,4′,4″-tert-Bu3-2,2′:6′,2″-terpyridine. Calculations with the extended Hückel tight-binding (EHTB) method are performed upon crystalline {[Pt (tbtrpy)(X)][TCNQ]}∞ species to analyze their electronic structure and consequent properties, TCNQ = 7,7,8,8-tetracyanoquinodimethane. The donor/acceptor extended chains in the solid state are predicted to exhibit metallic behavior with a large contribution from π and π* bands of TCNQ to the valence and conduction bands, respectively. Moreover, the valence band moves upward (i.e., to a less negative energy) for X = SH as compared to X = OH. Density functional theory (DFT) calculations suggest that this is due to large thiolate character in the HOMO of the square-planar donor complex, which also supports the experimental assignment of the electronic absorption bands and redox potentials. Calculations of infrared (νCN bands of TCNQ) and structural (CC bond lengths within TCNQ) data explain the metallic behavior of the stacks in terms of charge delocalization, leading to fractionally-charged species of the form [Pt(tbtrpy)X](1+δ)+[TCNQ](1+δ)- with δ > 0 and a greater δ value for X = SH vs OH.

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