Hydration-dependent band gap tunability of self-assembled phenylalanyl tryptophan nanotubes

Freitas, Hugo A. de Souza; Neto, A. M. J. C.; Sousa, Francisco F. de; Amorim, Rodrigo G.; Gester, Rodrigo; Stoyanov, Stanislav R.; Rocha, Alexandre Reily; Andrade-Filho, Tarciso

doi:10.1016/j.physe.2021.114910

Cited by 6 publications

(1 citation statement)

References 47 publications

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“…The Partial Density of States (PDOS) is a function that brings reliable information about the electronic structure of the material [78][79][80][81][82][83]. To understand the individual contributions of specific atoms to PDOS and how their contributions change when those atoms are within a chemical group, the O and N atoms were analyzed individually, and their results were plotted against the chemical group curves as Azo (−N=N−), SO 2 , C rings, SO 3 Na(Position 1), and SO 3 Na(Position 2).…”

Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and NLO properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is noticed by four intense transitions, which have been identified as π → π * states using TD-DFT calculations. However, the TD-DFT

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Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal

de Moura,

Lage,

Santos

et al. 2024

J Mol Model

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Context We perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.7 GPa. Critical structural rearrangements, such as unit cell compression, head-to-tail compression, and molecular rotations, are investigated and elucidated in the context of experimental findings. Band gap energy tuning and density of state shifts indicative of band dispersion are presented concerning the structural changes arising from the elevated pressure. The calculated properties indicate that sarcosine holds great promise for application in electronic devices that involve pressure-induced structural changes. Methods Three widely used generalized gradient approximation functionals—PBE, PBEsol, and revPBE—are employed with Grimme’s D3 dispersion correction. The non-local van der Waals density functional vdW-DF is also evaluated. The calculations are performed using the projector-augmented wave method in the Quantum Espresso software suite. The geometry optimization results are visualized using VMD. The Multiwfn and NCIPlot programs are used for wavefunction and intermolecular interaction analyses. Supplementary Information The online version contains supplementary material available at 10.1007/s00894-024-06110-z.

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Simulation of Iron Corrosion Inhibition by Biological Molecules Thymol and Carvacrol.

Santos¹,

Barbosa

Mafra

et al. 2022

Materials Letters

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Hydration-dependent band gap tunability of self-assembled phenylalanyl tryptophan nanotubes

Cited by 6 publications

References 47 publications

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal

Simulation of Iron Corrosion Inhibition by Biological Molecules Thymol and Carvacrol.

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