Band engineering of borophene superlattice based on zigzag nanoribbons: A DFT study

2020 ◽  
Vol 34 (32) ◽  
pp. 2050359
Author(s):  
Yi Zhang ◽  
Weiwei Ju ◽  
Tongwei Li ◽  
Haisheng Li
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Energy Band ◽  
Density Functional ◽  
Magnetic Moments ◽  
Dft Study ◽  
Functional Theory ◽  
Magnetic Systems ◽  
Band Engineering

By performing density functional theory (DFT) calculations, we demonstrate that periodically repeating heterostructures of zigzag borophene nanoribbons (BNR) of different widths can form stable borophene superlattice (BSL). The energy band structures of BSL can be modulated through modifying the width and length of the segments. A metal-semiconductor transition can be obtained when the length of each segment is lengthened, whereas, the magnetism of BSL is influenced by the width of the segments. In those magnetic systems, the magnetic moments are mainly localized on protruding B atoms located at the edge, while no magnetic moments occur in the center B atoms. The hydrogenated BNR and BSL are further investigated. The hydrogenation can modify the electronic properties of BNR and BSL as well as quench the magnetism. All hydrogenated BNR and BSL are non-magnetic. Our results indicate that great potential exists in these systems for borophene utilization in nanoelectronics and spintronics.

DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si2nO3n(CMe3)2n (n=1-6)

2012 ◽  
Vol 535-537 ◽  
pp. 1552-1555
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Hai Mei Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Tert Butyl ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of tert-butyl silsesquioxanes Si2nO3n(CMe3)2n (n=1-6). Our study focuses on the structures, stabilities, and electronic properties of the tert-butyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.68 to 6.99 eV, imply optimal electronic structures for these molecules.

DFT Study on Structures, Stabilities and Electronic Properties of Bromo Silsesquioxanes Si2nO3nBr2n (n=1-5)

2012 ◽  
Vol 581-582 ◽  
pp. 349-352
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Xu Yang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of bromo silsesquioxanes Si2nO3nBr2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the bromo silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.43 to 6.62 eV, imply optimal electronic structures for these molecules.

scholarly journals A DFT study of (WO3)3 nanoclusters adsorption on defective MgO ultrathin films on Ag(001)

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 54091-54099 ◽  
Author(s):  
Hui Zhang ◽  
Jia Zhu ◽  
Zhenxing Fang ◽  
Xianglan Xu ◽  
Yongfan Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Ultrathin Films ◽  
Metal Surfaces ◽  
Density Functional ◽  
Dft Study ◽  
Dispersion Interactions ◽  
Functional Theory

The structures and electronic properties of (WO3)3 nanocluster adsorption on defective MgO ultrathin films supported on Ag(001) metal surfaces have been investigated by means of density functional theory (DFT) calculations including dispersion interactions.

Structures, Stabilites and Electronic Properties of Phenyl Silsesquioxanes Si2nO3nPh2n (n=1-5): A DFT Study

2012 ◽  
Vol 503-504 ◽  
pp. 450-454 ◽  
Author(s):  
Shu Yuan Yu ◽  
Ze Min Chen ◽  
Cheng Gen Zhang ◽  
Yu Fang Ma
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations are performed to investigate the structures of phenyl silsesquioxanes Si2nO3nPh2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the phenyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.14 to 6.30 eV, imply optimal electronic structures for these molecules. The energy differences between the possible conformers of same size phenyl silsesquioxanes are small.

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

scholarly journals The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

2019 ◽  
Vol 21 (35) ◽  
pp. 19011-19025 ◽  
Author(s):  
Julien Engel ◽  
Samantha Francis ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Gold Particles ◽  
Support Materials ◽  
Structural And Electronic Properties

This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

2020 ◽  
Vol 44 (34) ◽  
pp. 14513-14528
Author(s):  
Alireza Soltani ◽  
Mohammad Ramezanitaghartapeh ◽  
Masoud Bezi Javan ◽  
Mohammad T. Baei ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Dft Calculations ◽  
Electronic Properties ◽  
External Electric Field ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Toxic Agents ◽  
Optical And Electronic Properties

The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

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