Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2- (TM = Cr, Mo, W)

2021 ◽  
Author(s):  
Gerui Pei ◽  
Cong-Cong Shu ◽  
Meng-Yang Li ◽  
Zhong-Ming Sun ◽  
Tao Yang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Structures And Properties ◽  
Bonding Properties

Density functional theory (DFT) calculations were employed to study the stabilities, electronic structures, and vibrational and bonding properties of dianionic pentacarbonyls [TM(CO)5]2- (TM = Cr, Mo, W). A D3h symmetry...

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 Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks

2015 ◽  
Vol 3 (44) ◽  
pp. 22432-22440 ◽  
Author(s):  
Dalar Nazarian ◽  
P. Ganesh ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Test Set ◽  
Robust Test ◽  
Structures And Properties ◽  
Metal Organic

Developed a robust test set of MOF materials and systematically benchmarked their properties with a broad range of DFT calculations.

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.

Single-atom Pt on non-metal modified graphene sheets as efficient catalysts for CO oxidation

2019 ◽  
Vol 43 (24) ◽  
pp. 9555-9565 ◽  
Author(s):  
Yanan Tang ◽  
Haiquan Zhang ◽  
Jincheng Zhou ◽  
Weiguang Chen ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Graphene Sheets ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Modified Graphene

By the density functional theory (DFT) calculations, the formation geometries, electronic structures and catalytic properties of metal Pt and nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.

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.

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.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 894-903
Author(s):  
Dustin E. Nevonen ◽  
Laura S. Ferch ◽  
Victor Y. Chernii ◽  
David E. Herbert ◽  
Johan van Lierop ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography

The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.

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.

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