Journal ArticleDOI
NO 2 adsorption behaviour on germanene nanosheet – A first-principles investigation
V. Nagarajan,R. Chandiramouli +1 more
TLDR
In this article, the electronic properties and NO2 adsorption behavior on pristine, In and P substituted germanene nanosheet using DFT method were studied using atomistic level.About:
This article is published in Superlattices and Microstructures.The article was published on 2017-01-01. It has received 49 citations till now. The article focuses on the topics: Germanene & Nanosheet.read more
Citations
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DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor
TL;DR: In this article, the adsorption behaviors of toxic gas molecules (NO, CO, NO2, and NH3) on the graphene-like boron carbide (BC3) were investigated using first-principle density functional theory.
Journal ArticleDOI
Electrical Properties of Two-Dimensional Materials Used in Gas Sensors.
TL;DR: Through the simulation of the mathematical models of the dispersion energy, two-dimensional and three-dimensional electronic band structures were predicted for graphene, hexagonal boron nitride and silicene, which must be known before designing a gas sensor.
Journal ArticleDOI
Borophene nanosheet molecular device for detection of ethanol – A first-principles study
V. Nagarajan,R. Chandiramouli +1 more
TL;DR: In this article, the electronic and ethanol adsorption properties of hydrogenated 2D borophene nanosheet device are studied through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method.
Journal ArticleDOI
First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes
V. Nagarajan,R. Chandiramouli +1 more
TL;DR: In this paper, the electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method.
Journal ArticleDOI
Germanane nanosheet as a novel biosensor for liver cirrhosis based on adsorption of biomarker volatiles - A DFT study
TL;DR: In this article, the geometric stability and electronic properties of germanane nanosheet, which shows a semiconductor nature, were investigated for the detection of liver cirrhosis biomarkers.
References
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Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
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The rise of graphene
TL;DR: Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena can now be mimicked and tested in table-top experiments.
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Two-dimensional gas of massless Dirac fermions in graphene
Kostya S. Novoselov,A. K. Geim,Sergey V. Morozov,Da Jiang,Mikhail I. Katsnelson,Irina V. Grigorieva,S. V. Dubonos,A. A. Firsov +7 more
TL;DR: This study reports an experimental study of a condensed-matter system (graphene, a single atomic layer of carbon) in which electron transport is essentially governed by Dirac's (relativistic) equation and reveals a variety of unusual phenomena that are characteristic of two-dimensional Dirac fermions.
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A New Mixing of Hartree-Fock and Local Density-Functional Theories
TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.