Study of the layer-dependent properties of MoS2 nanosheets with different crystal structures by DFT calculations

Zong-Yan Zhao; Qing-Lu Liu

doi:10.1039/c7cy02252b

Study of the layer-dependent properties of MoS2 nanosheets with different crystal structures by DFT calculations

Catalysis Science & Technology ◽

10.1039/c7cy02252b ◽

2018 ◽

Vol 8 (7) ◽

pp. 1867-1879 ◽

Cited By ~ 27

Author(s):

Zong-Yan Zhao ◽

Qing-Lu Liu

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Crystal Structures ◽

Important Influence ◽

Mos2 Nanosheets ◽

Layer Interaction ◽

Ultrathin Nanosheets

The main features of the electronic structure of MoS2 nanosheets are contributed by the intra-layer interaction, and the inter-layer interaction only induces slight perturbation. But the latter has an important influence on the electronic structure of MoS2 ultrathin nanosheets, especially the monolayer.

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MOLECULAR AND ELECTRONIC STRUCTURE OF HYDROLIZED PLATINUM ANTICANCER DRUGS REVEALED BY X-RAY ABSORPTION, IR, UV-VIS SPECTROSCOPIES AND DFT CALCULATIONS

Журнал структурной химии ◽

10.15372/jsc20160724 ◽

2016 ◽

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Anticancer Drugs ◽

X Ray ◽

Platinum Anticancer Drugs ◽

X Ray Absorption ◽

Molecular And Electronic Structure

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Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies

Tetrahedron ◽

10.1016/j.tet.2018.10.054 ◽

2018 ◽

Vol 74 (50) ◽

pp. 7198-7208 ◽

Cited By ~ 20

Author(s):

Davut Avcı ◽

Sümeyye Altürk ◽

Fatih Sönmez ◽

Ömer Tamer ◽

Adil Başoğlu ◽

...

Keyword(s):

Molecular Docking ◽

Carboxylic Acid ◽

Dft Calculations ◽

Crystal Structures ◽

Inhibition Studies

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DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02822-0 ◽

2021 ◽

Vol 140 (8) ◽

Author(s):

Carolina Barrientos-Salcedo ◽

Maricarmen Lara-Rodríguez ◽

Linda Campos-Fernández ◽

Martha Legorreta-Herrera ◽

Isabel Soto-Cruz ◽

...

Keyword(s):

Breast Cancer ◽

Electronic Structure ◽

Dft Calculations ◽

Intermolecular Interactions ◽

Cytotoxic Effect ◽

Structure Evaluation

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Three green luminescent cadmium complexes containing 8-aminoquinoline ligands: Syntheses, crystal structures, emission spectra and DFT calculations

Journal of Luminescence ◽

10.1016/j.jlumin.2008.03.026 ◽

2008 ◽

Vol 128 (10) ◽

pp. 1665-1672 ◽

Cited By ~ 34

Author(s):

Heng Xu ◽

Liang-Fang Huang ◽

Li-Min Guo ◽

Yuan-Guang Zhang ◽

Xiao-Ming Ren ◽

...

Keyword(s):

Dft Calculations ◽

Crystal Structures ◽

Emission Spectra ◽

Cadmium Complexes

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Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-MIII (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers

Dalton Transactions ◽

10.1039/c3dt52700j ◽

2014 ◽

Vol 43 (17) ◽

pp. 6353 ◽

Cited By ~ 5

Author(s):

María M. Cánaves ◽

María I. Cabra ◽

Antonio Bauzá ◽

Pablo Cañellas ◽

Kika Sánchez ◽

...

Keyword(s):

Dft Calculations ◽

Crystal Structures ◽

Donor Ligand

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Lanthanide nitrato complexes bridged by the bis-tridentate ligand 2,3,5,6-tetra(2-pyridyl)pyrazine: Syntheses, crystal structures, Hirshfeld surface analyses, luminescence properties, DFT calculations, and magnetic behavior

Journal of Luminescence ◽

10.1016/j.jlumin.2020.117835 ◽

2021 ◽

Vol 232 ◽

pp. 117835

Author(s):

Li-Ling Cai ◽

Sheng-Mei Zhang ◽

Yan Li ◽

Kai Wang ◽

Xue-Ming Li ◽

...

Keyword(s):

Dft Calculations ◽

Crystal Structures ◽

Magnetic Behavior ◽

Hirshfeld Surface ◽

Luminescence Properties ◽

Tridentate Ligand ◽

Nitrato Complexes

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Band splitting in bilayer stanene electronic structure scrutinized via first principle DFT calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00341 ◽

2018 ◽

Vol 17 ◽

pp. e00341 ◽

Cited By ~ 4

Author(s):

Mohammed Ghadiyali ◽

Sajeev Chacko

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

First Principle ◽

Band Splitting

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TlInGe2S6, A Prospective Nonlinear Optical Material: First-Principles DFT Calculations of the Electronic Structure and Optical Properties

Journal of Electronic Materials ◽

10.1007/s11664-018-6449-5 ◽

2018 ◽

Vol 47 (9) ◽

pp. 5525-5536 ◽

Cited By ~ 6

Author(s):

Tuan V. Vu ◽

A. A. Lavrentyev ◽

B. V. Gabrelian ◽

O. V. Parasyuk ◽

O. Y. Khyzhun

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Dft Calculations ◽

First Principles ◽

Nonlinear Optical ◽

Optical Material ◽

Nonlinear Optical Material

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Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.10.058 ◽

2017 ◽

Vol 1130 ◽

pp. 543-558 ◽

Cited By ~ 21

Author(s):

Shimaa Abdel Halim ◽

Magdy A. Ibrahim

Keyword(s):

Electronic Structure ◽

Dft Calculations ◽

Absorption Spectra ◽

Electronic Absorption ◽

Nonlinear Optical ◽

Natural Bond Orbital ◽

Electronic Absorption Spectra ◽

The Novel

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Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

Optical Materials ◽

10.1016/j.optmat.2015.01.026 ◽

2015 ◽

Vol 42 ◽

pp. 351-360 ◽

Cited By ~ 20

Author(s):

A.A. Lavrentyev ◽

B.V. Gabrelian ◽

V.T. Vu ◽

P.N. Shkumat ◽

G.L. Myronchuk ◽

...

Keyword(s):

Experimental Study ◽

Optical Properties ◽

Electronic Structure ◽

Band Structure ◽

Dft Calculations

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