A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

2018 ◽  
Author(s):  
Ankush Bharti ◽  
Pooja Kapoor ◽  
Munish Sharma ◽  
Raman Sharma ◽  
P. K. Ahluwalia
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

scholarly journals Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

2021 ◽  
Vol 8 ◽  
Author(s):  
Muhammad Imran ◽  
Muhammad Jawwad Saif ◽  
Tahir Farooq ◽  
Javed Iqbal
Keyword(s):  
Quantum Dots ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Capping Agents ◽  
Aromatic Thiol ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Aromatic Thiols ◽  
Capping Ligands ◽  
Homo Lumo

Thiols are efficient capping agents used for the synthesis of semiconductor and metal nanoparticles. Commonly, long-chain thiols are used as passivating agents to provide stabilization to nanoparticles. Theoretical methods rarely reported aromatic thiol ligands’ effects on small-sized CdTe quantum dots’ structural and electronic properties. We have studied and compared the structural and electronic properties of (i) bare and (ii) aromatic thiols (thiophenol, 4-methoxybenzenethiol, 4-mercaptobenzonitrile, and 4-mercaptobenzoic acid) capped CdnTen quantum dots (QDs). Aromatic thiols are used as thiol-radical because of the higher tendency of thiol-radicals to bind with Cd atoms. This work provides an understanding of how the capping agents affect specific properties. The results show that all aromatic thiol-radical ligands caused significant structural distortion in the geometries. The aromatic thiol-radical ligands stabilize LUMOs, stabilize or destabilize HOMOs, and decrease HOMO-LUMO gaps for all the capped QDs. The stabilization of LUMOs is more pronounced than the destabilization of HOMOs. We also studied the effect of solvent on structural and electronic properties. TD-DFT calculations were performed to calculate the absorption spectra of bare and capped QDs, and all the capping ligands resulted in the redshift of absorption spectra.

Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations

2021 ◽  
Author(s):  
Caio Vinícius Caetano ◽  
Silvete Guerini ◽  
Augusto César Azevedo Silva ◽  
Jaldyr de Jesus Gomes Varela Júnior
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gallium Phosphide ◽  
Metallic State ◽  
Structural And Electronic Properties

Transition from semiconducting to metallic state in gallium phosphide nanotubes.

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

2019 ◽  
Vol 21 (32) ◽  
pp. 17729-17739 ◽  
Author(s):  
Alex Pifer Coleone ◽  
Leonardo Gois Lascane ◽  
Augusto Batagin-Neto
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Optical And Electronic Properties ◽  
Optoelectronic Applications

DFT calculations were used to evaluate the effect of side groups on the structural, optical and electronic properties of 3-substituted PPy derivatives. Simple relationships between the optoelectronic properties and Hammet parameters are proposed.

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).

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped
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