Excited state analysis of absorption processes in metal decorated graphene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (25) ◽  
pp. 20565-20570 ◽  
Author(s):  
Siddheshwar Chopra
Keyword(s):  
Excited State ◽  
Density Matrix ◽  
Metal Atom ◽  
Graphene Nanoribbons ◽  
Transition Density ◽  
Doped Graphene ◽  
Transition Density Matrix ◽  
State Analysis

Transition density matrix (TDM) based excited state analysis presented for single metal atom doped graphene C29H14-X. Natural transition orbitals (NTOs) and e–h correlation plots of Ti-doped graphene are shown below.

scholarly journals On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4245
Author(s):  
Evgenii Titov
Keyword(s):  
Charge Transfer ◽  
Density Matrix ◽  
Atomic Orbital ◽  
Transition Density ◽  
Basis Set ◽  
Matrix Analysis ◽  
Electronic Transitions ◽  
Electronically Excited ◽  
Intermolecular Distances ◽  
Transition Density Matrix

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

Application of transition density matrix for analysis of excited states

1976 ◽  
Vol 10 (4) ◽  
pp. 354-361 ◽  
Author(s):  
A. V. Luzanov ◽  
A. A. Sukhorukov ◽  
V. �. Umanskii
Keyword(s):  
Density Matrix ◽  
Excited States ◽  
Transition Density ◽  
Transition Density Matrix

scholarly journals On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

2021 ◽  
Author(s):  
Evgenii Titov
Keyword(s):  
Charge Transfer ◽  
Density Matrix ◽  
Atomic Orbital ◽  
Transition Density ◽  
Basis Set ◽  
Matrix Analysis ◽  
Electronic Transitions ◽  
Electronically Excited ◽  
Intermolecular Distances ◽  
Transition Density Matrix

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

Time-dependent transition density matrix

2011 ◽  
Vol 391 (1) ◽  
pp. 157-163 ◽  
Author(s):  
Yonghui Li ◽  
C.A. Ullrich
Keyword(s):  
Density Matrix ◽  
Transition Density ◽  
Time Dependent ◽  
Transition Density Matrix

Theoretical insights into the thermal reduction of N2 to NH3 over a single metal atom incorporated nitrogen-doped graphene

2021 ◽  
Vol 154 (5) ◽  
pp. 054703
Author(s):  
Zhongpu Fang ◽  
Qi Wang ◽  
Yanli Li ◽  
Yi Li ◽  
Shuping Huang ◽  
...  
Keyword(s):  
Metal Atom ◽  
Thermal Reduction ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Incorporated Nitrogen

Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (3) ◽  
pp. 1503-1511 ◽  
Author(s):  
S. S. Yu ◽  
X. M. Zhang ◽  
L. Qiao ◽  
Z. M. Ao ◽  
Q. F. Geng ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Grain Boundary ◽  
Graphene Nanoribbons ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene
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