In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach

Shityakov, Sergey; Roewer, Norbert; Förster, Carola; Broscheit, Jens

doi:10.1186/s11671-017-2193-7

Cited by 12 publications

(9 citation statements)

References 37 publications

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“…The structures of reactants, intermediates and products were investigated under B3LYP/6-311G++(3df, 2pd) basis using density functional theory (DFT) [19] in the disproportionation reaction catalyzed by Cat.I or Cat.II. In order to ensure the calculation accuracy, the structures of transition states and the reaction pathways were identified through vibration analysis and calculated through intrinsic reaction curves (IRC) [20].…”

Section: Calculation Methodsmentioning

confidence: 99%

Mechanism research on the disproportionation for preparing dichlorodimethylsilane catalyzed by (AlCl2)+ modified 4T NaAlCl4/ZSM-5

Xu¹,

Qin²,

Yang³

et al. 2019

Bull. Chem. Soc. Eth.

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Disproportionation for preparing (CH3)2SiCl2 can effectively solve some problems caused by the accumulation of by-products during direct synthesis. In this paper, the disproportionation for preparing (CH3)2SiCl2 catalyzed by (AlCl2) + modified 4T NaAlCl4/ZSM-5 was studied, and the reaction mechanism was investigated under B3LYP/6-311G++(3df, 2pd) basis using density functional theory. It was found that the activation energies of the rate determining step in the main reaction and side reaction were 97.89 kJ•mol-1 and 169.50 kJ•mol-1 , respectively. Moreover, the skeleton stability of 4T cluster NaAlCl4/(AlCl2) +-ZSM-5 was higher and its activity was better than (AlCl2) + modified before due to its lower Mayer bond order and slightly larger four-center bond order. Our results from activation energy analysis, vibration analysis, IRC calculation, LOL analysis and bond order analysis showed good consistency with each other and agreed well with those of previous experiments.

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Section: Calculation Methodsmentioning

confidence: 99%

Mechanism research on the disproportionation for preparing dichlorodimethylsilane catalyzed by (AlCl2)+ modified 4T NaAlCl4/ZSM-5

Xu¹,

Qin²,

Yang³

et al. 2019

Bull. Chem. Soc. Eth.

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“…The most comprehensive TDDFT benchmark on indigo dyes is the work of Jacquemin et al [13], who calculated the maximum absorption wavelength of a total of 86 species in several solvents. An incomplete list of other TDDFT studies includes one on indigo in its neutral and dianionic forms [14], a comparative study of indigo and indirubin [15], a study on indigo dyes as sensitisers is solar cells [16], a paper on single-electron transistors [17] and one on excited state proton transfer in indigo [18]. Barone et al also studied indigoid spectra with the inclusion of vibronic effects in their model [19].…”

Section: Introductionmentioning

confidence: 99%

An excited state coupled-cluster study on indigo dyes

Lechner

Neese

2021

Molecular Physics

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In the present study, the domain-based pair natural orbital implementation of the similaritytransformed equation of motion method is employed to reproduce the vibrationally resolved absorption spectra of indigo dyes. After an initial investigation of multireference, basis set and implicit solvent effects, our calculated 0-0 transition energies are compared to a benchmark set of experimental absorption band maxima. It is established that the agreement between our method and experimental results is well below the desired 0.1 eV threshold in virtually all cases and that the shift in excitation energies upon chemical substitution is also well reproduced. Finally, the entire spectra of some of the main components of the Tyrian purple dye mixture are reproduced and it is found that our computed spectra match the experimental ones without an empirical shift.

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“…This supervision of the presence of the electronic level in the preference window is accomplished by the gate electrode. The composed electron burrowing of SET generates ultra-low-power leftovers, as a result of the carrier scattering and inadequacy of impact and bump; so the current intent is to attain Coulomb blockade regime (CBR) for SET [23].…”

Section: Introductionmentioning

confidence: 99%

“…We define the energy of the island with the function of E island (I), and similarly, E source (S) and E drain (D) for the energy of source and drain electrodes [23].…”

Section: Introductionmentioning

confidence: 99%

First Principal Simulation Study of Human Body Compatible Molecular Single Electron Transistors

Bodaghzadeh

Ahmadi

et al. 2021

IEEE Access

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Considering the importance of single-electron transistors (SETs), many studies have been done over the past decade to develop the use of SETs and improve their efficiency in both the experimental and theoretical fields. One of the most important challenges in SETs study is their optimization for use in humancompatible Nanobots for purposes such as drug delivery and destruction of cancer cells. Therefore, the use of human-compatible molecules as an island in these transistors is very significant. In this work, the density functional theory (DFT) & non-equilibrium Green's function (NEGF) methods have been used for SETs modeling study of the first principle computations in the coulomb barricade system of SETs based upon the metal-organic complex of ascorbic acid (vitamin C), thiamine (vitamin B1), riboflavin (vitamin B2), nicotinic acid (vitamin B3), pantothenic acid (vitamin B5), pyridoxine (vitamin B6), biotin (vitamin B7) and folic acid (vitamin B9). The isolated molecules and SET structures are analyzed based upon premises of overall energies, ionization energies, affection energies, addition energies, charging energies, gate coupling constant, density of states (DOS) plot, and charge stability diagrams (CSDs). It's established that riboflavin (vitamin B2) in the habitat of SET a decline in the additional energy and has the lowest addition energy and lowest charging energy at the neutral charge in the SET environment along with higher conductivity as evident from the CSD comparison has been revealed. Summing up the results and analyses indicate that a riboflavin molecule is a suitable option for SETs with a molecular island compatible with the human body.

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In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach

Cited by 12 publications

References 37 publications

Mechanism research on the disproportionation for preparing dichlorodimethylsilane catalyzed by (AlCl2)+ modified 4T NaAlCl4/ZSM-5

Mechanism research on the disproportionation for preparing dichlorodimethylsilane catalyzed by (AlCl2)+ modified 4T NaAlCl4/ZSM-5

An excited state coupled-cluster study on indigo dyes

First Principal Simulation Study of Human Body Compatible Molecular Single Electron Transistors

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