Germanene nanotube electroresistive molecular device for detection of NO2 and SO2 gas molecules: a first-principles investigation

2018 ◽  
Vol 18 (1) ◽  
pp. 308-318 ◽  
Author(s):  
P. Snehha ◽  
V. Nagarajan ◽  
R. Chandiramouli
Keyword(s):  
First Principles ◽  
Molecular Device ◽  
Gas Molecules ◽  
So2 Gas

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...

The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study

2010 ◽  
Vol 663-665 ◽  
pp. 519-522
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ying Tang Zhang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Device ◽  
Functional Theory ◽  
Length Dependence ◽  
Molecular Conductance ◽  
Homo Lumo ◽  
Molecular Compounds

By Applying Nonequilibrium Green’s Function Formalism Combined First-Principles Density Functional Theory, we Investigate the Electronic Transport Properties of Thiophene and Furan Molecules with Different Quantum Length. the Influence of HOMO-LUMO Gaps and the Spatial Distributions of Molecular Orbitals on the Electronic Transport through the Molecular Device Are Discussed in Detail. the Results Show that the Transport Behaviors Are Determined by the Distinct Electronic Structures of the Molecular Compounds. the Length Dependence of Molecular Conductance Exhibits its Diversity for Different Molecules.

First‐Principles Study of Interaction of Bismuthene with Small Gas Molecules

2019 ◽  
Vol 4 (36) ◽  
pp. 10928-10933 ◽  
Author(s):  
Salavat Kh. Khadiullin ◽  
Andrey A. Kistanov ◽  
Svetlana V. Ustiuzhanina ◽  
Artur R. Davletshin ◽  
Kun Zhou ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Gas Molecules

scholarly journals The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

2020 ◽  
Vol 44 (22) ◽  
pp. 9377-9381 ◽  
Author(s):  
Andrey A. Kistanov
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Study ◽  
Gas Molecules

Novel γ-PC is a promising reversible material for room-temperature gas sensors.

Adsorption of gas molecules on group III atoms adsorbed g-C3N4: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 175 ◽  
pp. 109293 ◽  
Author(s):  
Kaifei Bai ◽  
Zhen Cui ◽  
Enling Li ◽  
Yingchun Ding ◽  
Jiangshan Zheng ◽  
...  
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study ◽  
Gas Molecules
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