Journal ArticleDOI
Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles study
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TLDR
In this paper, the optimized structures and electronic properties of novel C3N monolayers doped with carbon atoms at the central hexagon site were investigated, and the total electron density profiles showed the distribution of charge densities over the whole domain doped nanostructures.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-01-01. It has received 10 citations till now. The article focuses on the topics: Band gap & Monolayer.read more
Citations
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Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,Ali Abdolahzadeh Ziabari,A. Bagheri Khatibani,Seyed Amir Hossein Feghhi,M. Ghergherehchi,Daniela Gogova +8 more
TL;DR: In this paper, a spin-polarized first-principles analysis of the MSN monolayer surface was performed and the most stable configuration, adsorption energy, and charge transfer have been computed.
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Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities.
TL;DR: It is found that Letrozole and metronidazole will form a self-assembly with graphene sheets and fullerenes and exhibit a surface-enhanced Raman spectra and enhancement in non-linear optical properties when compared to the single molecule.
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NH3 capture and detection by metal-decorated germanene: a DFT study
Akari Narayama Sosa,José Eduardo Santana,Álvaro Miranda,Luis A. Pérez,A. Trejo,Fernando Salazar,Miguel Cruz-Irisson +6 more
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Effect of coexistence of vacancy and strain on the electronic properties of NH3 adsorption on the Hf2CO2 MXene from first-principles calculations
TL;DR: In this article, the effect of coexistence of vacancy defect and strain on the electronic structure, adsorption properties and surface charge distribution of Hf2CO2 monolayer adsorbed by NH3 molecule is explored by the first-principles calculations.
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Two-dimensional C3N/WS2 vdW heterojunction for direct Z-scheme photocatalytic overall water splitting
Haotian Li,Liang Xu,Xincheng Huang,Jie Ou-Yang,Min Cheng Chen,Yuqing Zhang,Shuaihao Tang,Kejun Dong,Lingling Wang +8 more
TL;DR: In this paper , a direct type-Z C3N/WS2 heterojunction was successfully designed by combining highly active two-dimensional transition metal dichalcogenides (TMDs) with C 3N similar in structure to graphene.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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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.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.