Graphyne and graphdiyne: theoretical insight into ground and excited state properties

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89934-89939 ◽  
Author(s):  
Siddheshwar Chopra
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

The ground and excited state properties of the two carbon allotropes, graphyne (C66H18) (gr1) and graphdiyne (C90H18) (gr2), in the form of nanoflakes were studied with the help of density functional theory (DFT) and time dependent density functional theory (TDDFT).

scholarly journals Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

2019 ◽  
Vol 18 (11) ◽  
pp. 2766-2772 ◽  
Author(s):  
Deming Han ◽  
Lihui Zhao ◽  
Xuerong Han
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Insight ◽  
Insight Into ◽  
Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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