Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor

2018 ◽  
Vol 20 (3) ◽  
pp. 2048-2056 ◽  
Author(s):  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Bin Cui ◽  
Dongmei Li ◽  
Desheng Liu
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Gas Detection ◽  
Function Technique ◽  
Molecular Device ◽  
Functional Theory ◽  
Gas Molecules ◽  
Different Gases ◽  
Non Equilibrium Green’S Function

A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O2, CO2, NO2, and NH3) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory.

Spin transport properties in lower n-acene–graphene nanojunctions

2015 ◽  
Vol 17 (17) ◽  
pp. 11292-11300 ◽  
Author(s):  
Dongqing Zou ◽  
Bin Cui ◽  
Xiangru Kong ◽  
Wenkai Zhao ◽  
Jingfen Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Graphene Nanoribbon ◽  
Function Technique ◽  
Functional Theory ◽  
Spin Polarized ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

A series of n-acene–graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

scholarly journals Giant magnetoresistance and spin Seebeck coefficient in zigzag α-graphyne nanoribbons

Nanoscale ◽  
2014 ◽  
Vol 6 (19) ◽  
pp. 11121-11129 ◽  
Author(s):  
Ming-Xing Zhai ◽  
Xue-Feng Wang ◽  
P. Vasilopoulos ◽  
Yu-Shen Liu ◽  
Yao-Jun Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Giant Magnetoresistance ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

We investigate the spin-dependent electric and thermoelectric properties of ferromagnetic zigzag α-graphyne nanoribbons (ZαGNRs) using density-functional theory combined with non-equilibrium Green's function method.

Energy components in spin-density functional theory

2021 ◽  
Vol 104 (2) ◽  
Author(s):  
Federico Zahariev ◽  
Mark S. Gordon ◽  
Mel Levy
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Components
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