An investigation of curvature effects on the nitrogen and boron chemical shielding tensors as well as NICS characterization of BN nanotubes with Stone–Wales defects: A DFT study

Ghafouri, Reza; Anafcheh, Maryam

doi:10.1016/j.spmi.2012.12.001

Cited by 10 publications

(9 citation statements)

References 46 publications

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“…In this work the aromaticity of the nanotubular fullerenes is assessed by the nuclear independent chemical shift (NICS), which is a powerful tool and has been proven to be a simple and efficient aromaticity probe [66][67][68][69]. and also agrees well with -2.8 ppm by previous DFT calculation [70].…”

Section: Aromaticity and Nuclear Independent Chemical Shiftsupporting

confidence: 69%

Silicon doping on nanotubular fullerene D5h–C90 from first principles

Bai

Xue

Tao

et al. 2015

Computational and Theoretical Chemistry

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Section: Aromaticity and Nuclear Independent Chemical Shiftsupporting

confidence: 69%

Silicon doping on nanotubular fullerene D5h–C90 from first principles

Bai

Xue

Tao

et al. 2015

Computational and Theoretical Chemistry

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“…Nonetheless, the accuracy of density functional methods depends upon the applied exchange-correlation (XC) functionals. The numerical values of calculated ε LUMO and E g of PC 60 BM as well as corresponding experimental data 38,39 are given in the table below Fig. In particular, one functional of generalized gradient approximation (GGA) type, PBE, 34 one meta-GGA functional, TPSS, 35 and two hybrid-GGA functionals, B3LYP as well as HSE, 36 have been assessed against the experimental LUMO energy (ε LUMO ) and HOMO-LUMO energy gap (E g ) of PC 60 BM.…”

Section: Computational Detailsmentioning

confidence: 99%

“…60 The NICS index as a simple and efficient aromaticity probe is proposed by Chen et al 32,33 and corresponds to the negative of the magnetic shielding computed at the geometric center of a ring system. Probably, the most widely employed methods among several ones to evaluate aromaticity are based on magnetic properties.…”

Section: Physical Chemistry Chemical Physics Accepted Manuscriptmentioning

confidence: 99%

Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study

Mohajeri

Omidvar

2015

Phys. Chem. Chem. Phys.

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Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold promise for their potential to be used as low-cost and efficient solar energy converters. PSCs have been commonly made from bicontinuous polymer:fullerene composites or so-called bulk heterojunctions. The conjugated polymer donors and the fullerene derivative acceptors are the key materials for high performance PSCs. In the present study, we have performed density functional theory calculations to investigate the electronic structures and magnetic properties of several representative C60 fullerene derivatives, seeking ways to improve their efficiency as acceptors of photovoltaic devices. In our survey, we have successfully correlated the LUMO energy level as well as chemical hardness, hyper-hardness, nucleus-independent chemical shift, and static dipole polarizability of PC60BM-like fullerene derivative acceptors with the experimental open circuit voltage of the photovoltaic device based on the P3HT:fullerene blend. The obtained structure-property correlations allow finding the best fullerene acceptor match for the P3HT donor. For this purpose, four new fullerene derivatives are proposed and the output parameters for the corresponding P3HT-based devices are predicted. It is found that the proposed fullerene derivatives exhibit better photovoltaic properties than the traditional PC60BM acceptor. The present study opens the way for manipulating fullerene derivatives and developing promising acceptors for solar cell applications.

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“…Frequency calculations at the same level of theory are carried out for the systems and real frequencies are obtained, confirming that all of them are minimum energy structures. The standard 6-31G* basis set is employed due to being affordable and accurate enough for geometry optimization of even large molecules [20,27]. The optimized structures of CD and BNU defective BNNTs as well as their parents are subjected to the calculations of the related properties such as total energies (E tot ), defect formation energies (E r ), and density of states (DOS) using the B3LYP/6-31G* level of theory.…”

Section: Methodsmentioning

confidence: 99%

“…SW defects were also observed in boron nitride based materials mostly due to mechanical fractures [18]. These defects influence the properties of boron nitride nanotubes (BNNTs) in many aspects, including growth behavior and reactivity [18][19][20]. In addition to their structural significance, these SW defects have also been utilized as active sites for various processes.…”

Section: Introductionmentioning

confidence: 99%