A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni

Shojaie, Fahımeh

doi:10.1016/j.comptc.2017.05.016

Cited by 11 publications

(5 citation statements)

References 54 publications

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“…These understandings can be further confirmed theoretically by the asymmetric N-P bond lengths and bond order (B.O.) analysis through the density functional theory (DFT) calculations (Figure 2(a) and Tables S3 and S4) [18,27]. The bond orders of N-P were figured out to be around 1.18 in the D-r-D molecules, while that of P = X are 2.12 for t-BuPO, 1.83 for t-BuPS, and 1.74 for t-BuPSe, demonstrating quantitatively the coexistence and relative contents of the N-P = X and N + = P-Xcanonical forms.…”

Section: Resultsmentioning

confidence: 55%

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Jin

Wang

et al. 2021

Research

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Organic semiconductors with bipolar transporting character are highly attractive as they offer the possibility to achieve high optoelectronic performance in simple device structures. However, the continual efforts in preparing bipolar materials are focusing on donor-acceptor (D-A) architectures by introducing both electron-donating and electron-withdrawing units into one molecule in static molecular design principles. Here, we report a dynamic approach to construct bipolar materials using only electron-donating carbazoles connected by N-P=X resonance linkages in a donor-resonance-donor (D-r-D) structure. By facilitating the stimuli-responsive resonance variation, these D-r-D molecules exhibit extraordinary bipolar properties by positively charging one donor of carbazole in enantiotropic N+=P-X- canonical forms for electron transport without the involvement of any acceptors. With thus realized efficient and balanced charge transport, blue and deep-blue phosphorescent organic light emitting diodes hosted by these D-r-D molecules show high external quantum efficiencies up to 16.2% and 18.3% in vacuum-deposited and spin-coated devices, respectively. These results via the D-r-D molecular design strategy represent an important concept advance in constructing bipolar organic optoelectronic semiconductors dynamically for high-performance device applications.

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Section: Resultsmentioning

confidence: 55%

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Jin

Wang

et al. 2021

Research

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“…The calculated electron localization function (ELF) in Fig. 4a suggests that this is due to the absence of localized electrons between the interacting CNT and CH3COOH indicated by the deep blue region between the materials [34,35]. This could further be seen in the uniform distribution of the electron density in Fig.…”

Section: Resultsmentioning

confidence: 82%

Electronic and Optical Properties of Single-Walled Carbon Nanotube Functionalized by CH<sub>3</sub>COOH

Pido,

Rangaig,

Munio

et al. 2023

NHC

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Organic functionalization of carbon nanotubes (CNTs) plays very important role in the development of electrochemical biosensors. In this study, pristine (5,5) carbon nanotube was functionalized by Ethanoic Acid (CH3COOH) using First Principles Density Functional Theory (DFT). It was found that the encapsulation of CH3COOH into the (5,5) CNT is endothermic due to the small diameter of the tube. However, interacting it outside the sidewall of the tube gives an exothermic process indicating a stable geometry. Accordingly, additional electronic bands and peaks are observed in the electronic structures of the functionalized CNT. Further, it was shown that that the p orbitals of the oxygen atoms and carbon atoms of the acid are the main contributors of the additional peaks in the valence and conduction regions, respectively. Finally, there were observed optical transitions in the functionalized CNT caused by the hybridization of the armchair CNT. Evidently, this study provided insights on more potential applications of carbon nanotubes as biosensors.

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“…52 Numerous studies have attempted to explain the electrostatic dominated interactions through this method. 44,53,54 Studying the ESP enables the understanding of the position, type, and intensity of electrostatic interaction between acids and extractants.…”

Section: Resultsmentioning

confidence: 99%

“…Electrostatic potential (ESP) is of great significance for investigating electrostatic interactions among molecules to predict molecular surface properties and reaction sites . Numerous studies have attempted to explain the electrostatic dominated interactions through this method. ,, Studying the ESP enables the understanding of the position, type, and intensity of electrostatic interaction between acids and extractants.…”

Section: Resultsmentioning

confidence: 99%

“…In the above research, it was found that a covalent interaction occurred between some extractants and acids. The electron localization function (ELF) can be carried out to study covalent interactions and noncovalent interactions in the complexes. ,, The ELF is an essential index to measure the electronic localization degree of the local area, and its value range is 0–1 . Regions with higher ELF values are usually not easy to delocalize due to their strong electron localization ability, which matches with covalent bonds.…”

Section: Resultsmentioning

confidence: 99%

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Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

Sun

Yao

et al. 2021

J. Phys. Chem. B

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There is a huge demand for the highly selective separation of HNO3 and HCl in many industries, and solvent extraction is considered a feasible method. In this article, DFT calculations were performed to investigate the interactions between acids and extractants including alcohols, ketones, phosphorus, and amines. One of the significant findings to emerge from this study is that amines bind to acids through ion association. Nevertheless, the interaction between acids and alcohols, ketones, and phosphorus with a (RO)3PO structure is mainly dominated by hydrogen bonds. The change of Gibbs free energy in the extraction process shows that the phosphorus ((RO)3PO) is superior to other types of extractants in the selective separation of HNO3 and HCl. Furthermore, after the alkoxyl group (RO−) in phosphorus ((RO)3PO) is replaced by RN– or R– with less electronegativity, the interaction between HCl and the substituted extractants transitions from a hydrogen bond to ion association, but there are still strong hydrogen bonds between them and HNO3. That will lead to a decrease in the selectivity of phosphorus due to the change in interaction types. This new understanding should help the design and screening of efficient extractants for the separation of mineral acids.

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A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni

Cited by 11 publications

References 54 publications

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Electronic and Optical Properties of Single-Walled Carbon Nanotube Functionalized by CH<sub>3</sub>COOH

Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

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A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni

Cited by 11 publications

References 54 publications

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Constructing Donor-Resonance-Donor Molecules for Acceptor-Free Bipolar Organic Semiconductors

Electronic and Optical Properties of Single-Walled Carbon Nanotube Functionalized by CH<sub>3</sub>COOH

Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

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Product

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Selective Separation of HNO₃ and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory