The Bimetallic and the Anchoring Group Effects on both the Optical and Charge Transport Properties of Hexaphyrin Amethyrin

2021 ◽  
Author(s):  
Merlys Borges-Martínez ◽  
Nicolás Montenegro-Pohlhammer ◽  
Gloria Cardenas-Jiron
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Group ◽  
Group Effects

In the present work, we performed a theoretical study at the density functional theory (DFT) level of both the optical and the charge transport properties in a series of molecular...

Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60376-60381 ◽  
Author(s):  
Tong Chen ◽  
Lingling Wang ◽  
Xiaofei Li ◽  
Kaiwu Luo ◽  
Liang Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Research on charge-transport properties of TTF–TTP derivatives and organic interfaces

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57057-57068 ◽  
Author(s):  
Shi Ya-Rui ◽  
Wei hui-ling ◽  
Liu Yu-Fang
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Organic Interfaces

The electronic and charge transport properties of four derivative groups containing nineteen different derivative compounds were theoretically investigated by density functional theory (DFT) based on the Marcus–Hush theory.

A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory

2006 ◽  
Vol 419 (4-6) ◽  
pp. 326-332 ◽  
Author(s):  
Nobuaki Miura ◽  
Tohru Taniguchi ◽  
Kenji Monde ◽  
Shin-Ichiro Nishimura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory

Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18492-18500 ◽  
Author(s):  
Chaofan Sun ◽  
Dawei Qi ◽  
Yuanzuo Li ◽  
LinPo Yang
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Process ◽  
Ground State ◽  
Density Functional ◽  
Charge Transfer Process ◽  
Functional Theory ◽  
Ground State Geometry

The ground state geometry, optical and charge transport properties of benzodifurandione-based PPV (BDPPV) have been studied with density functional theory methods.

scholarly journals What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

2009 ◽  
Vol 2009 ◽  
pp. 1-5
Author(s):  
Qing-An Qiao ◽  
Xiao-Min Sun ◽  
Jie Jing ◽  
Xin Chen ◽  
Hua-Yang Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Transition States ◽  
Ring Structure ◽  
Membered Ring ◽  
Functional Theory ◽  
Lone Pairs ◽  
The Density Functional Theory

The acetylation mechanisms of several selected typical substrates from experiments, including arylamines and arylhydrazines, are investigated with the density functional theory in this paper. The results indicate that all the transition states are characterized by a four-membered ring structure, and hydralazine (HDZ) is the most potent substrate. The bioactivity for all the compounds is increased in a sequence ofPABA≈4-AS<4-MA<5-AS≈INH<HDZ. The conjunction effect and the delocalization of the lone pairs of N atom play a key role in the reaction. All the results are consistent with the experimental data.

scholarly journals Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

2014 ◽  
Vol 2 (46) ◽  
pp. 10017-10030 ◽  
Author(s):  
Guiling Zhang ◽  
Sun Peng ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods.

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

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