A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si2nO3n(CF3)2n (n=1-5)

2012 ◽  
Vol 528 ◽  
pp. 91-94 ◽  
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Ya Lan Wang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si2nO3n(CF3)2n(n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the trifluoromethyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.38 to 8.02 eV, imply optimal electronic structures for these molecules.

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.

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.

Structural and Electronic Properties of Small Silsesquioxanes: A DFT Study

2012 ◽  
Vol 548 ◽  
pp. 281-285 ◽  
Author(s):  
Cheng Gen Zhang ◽  
Ze Min Chen ◽  
Shu Yuan Yu ◽  
Hong Chao Wei
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Bond Angle ◽  
Functional Theory ◽  
Effect Analysis ◽  
Methyl Group ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Density functional theory (DFT) calculations are performed to investigate the structures of small silsesquioxanes (Si2nO3nX2n) (n=1-5 and X=H, F, Me). The large HOMO–LUMO gaps, which range from 5.41 to 9.17 eV, imply optimal electronic structures for these molecules. Furthermore, the substituent effect analysis indicate that the electron donating methyl group substituents lengthen the Si-O bond and largen the SiOSi bond angle, the electron withdrawing F atom substituents shorten the Si-O bond and lessen the SiOSi bond angle.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

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.

Using a traceless directing group for the silver-mediated synthesis of 3-trifluoromethylpyrazoles: a computational study on the mechanism and origins of regioselectivity

2018 ◽  
Vol 5 (23) ◽  
pp. 3374-3381 ◽  
Author(s):  
Feiyun Jia ◽  
Jiewei Luo ◽  
Bo Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
One Pot ◽  
Functional Theory ◽  
One Pot Synthesis ◽  
Directing Group

The silver-mediated one-pot synthesis of 3-trifluoromethylpyrazoles using a traceless directing group was investigated by density functional theory (DFT) calculations.

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.

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