Structural and electronic properties of covalently functionalized 2-aminoethoxy-metallophthalocyanine–graphene hybrid materials: a computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (104) ◽  
pp. 85730-85740 ◽  
Author(s):  
Pabitra Narayan Samanta ◽  
Kalyan Kumar Das
Keyword(s):  
Electronic Properties ◽  
Graphene Sheet ◽  
Hybrid Materials ◽  
Computational Study ◽  
Covalent Grafting ◽  
Structural And Electronic Properties ◽  
Hybrid Complexes

A computational study has been made on graphene based hybrid complexes formed by the covalent grafting of 2-aminoethoxy-metallophthalocyanine on a graphene sheet.

Tailoring the structural and electronic properties of an SnSe2/MoS2 van der Waals heterostructure with an electric field and the insertion of a graphene sheet

2019 ◽  
Vol 21 (39) ◽  
pp. 22140-22148 ◽  
Author(s):  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Le T. P. Thao ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Graphene Sheet ◽  
2D Materials ◽  
Van Der Waals ◽  
Optoelectronic Devices ◽  
Two Dimensional ◽  
Van Der Waals Heterostructure ◽  
Two Dimensional Materials ◽  
Structural And Electronic Properties

van der Waals heterostructures by stacking different two-dimensional materials are being considered as potential materials for nanoelectronic and optoelectronic devices because they can show the most potential advantages of individual 2D materials.

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

scholarly journals Triazolyl Conjugated (Oligo)Phenothiazines Building Blocks for Hybrid Materials—Synthesis and Electronic Properties

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2950
Author(s):  
Hilla Khelwati ◽  
Adam W. Franz ◽  
Zhou Zhou ◽  
Werner R. Thiel ◽  
Thomas J. J. Müller
Keyword(s):  
Electronic Properties ◽  
Hybrid Materials ◽  
Radical Cations ◽  
Building Blocks ◽  
Dipolar Cycloaddition ◽  
Materials Synthesis ◽  
Reversible Redox ◽  
Structural And Electronic Properties ◽  
Mcm 41

The Cu-catalyzed alkyne-azide 1,3-dipolar cycloaddition variant provides a highly efficient entry to conjugated triazolyl-substituted (oligo)phenothiazine organosilicon derivatives with luminescence and reversible redox characteristics. Furthermore, by in-situ co-condensation synthesis several representative mesoporous MCM-41 type silica hybrid materials with embedded (oligo)phenothiazines are prepared and characterized with respect to their structural and electronic properties. The hybrid materials also can be oxidized to covalently bound embedded radical cations, which are identified by their UV/Vis absorption signature and EPR signals.

Sign in / Sign up

Export Citation Format

Share Document