Novel nanobuds from C20 with C30, C40, C50, C60 and C70 fullerene: Structural, electrical and optical properties and solvent effect

Mirderikvand, Fatemeh; Shamlouei, Hamid Reza

doi:10.1016/j.molliq.2023.121550

Cited by 13 publications

(1 citation statement)

References 31 publications

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“…In addition to C 60 , numerous other fullerenes have been obtained, including C 20 , C 70 , and so on. However, fullerenes with different sizes display different electron affinities, stabilities and structural characteristics, and can result in alterations in their NLO properties when they are used as modifying group [21] . Although studies have explored the different properties of various fullerenes as modifying groups in second‐order NLO, both the structures of different fullerenes combined with C 20 H 10 [22] or C 20 [21] have only investigated the second‐order NLO properties without discussing the switchable NLO properties in depth.…”

Section: Introductionmentioning

confidence: 99%

Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study

Xiong,

Zhang,

Zhang

et al. 2024

ChemistrySelect

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Fullerene is a material with good electrical conductivity and thermal stability, and its size is an important factor to influence its photoelectric property. In this work, effect of fullerene size (C20, C60, and C70) on nonlinear optical (NLO) switchable molecule diarylethene (DAE) was explored. In the aspect of molecular NLO properties, it could be found that the static first hyperpolarizability βtot of Cx‐O (x=20, 60, 70) was larger than that of Cx‐C (x=20, 60, 70), and the βtot difference between open‐ring and closed‐ring structure increased from 19 to 1431 au with the size of fullerene increased. Especially for C70‐DAE, its largest contrast of βtot values between open‐ring and closed‐ring structure suggested its superiority among three groups of NLO switchable complexes. The result could attribute to C70‐O exhibits a strong dipole characteristic, whereas C70‐C displays a weak dipole characteristic. By analyzing dynamic first hyperpolarizability, it could be found large NLO response mainly depended on molecular dipole characteristics. As a result, for C70‐DAE, βHRS of open‐ring structure was still larger than that of closed‐ring structure. However, the dynamic first hyperpolarizability βHRS of open‐ring structure was smaller than that of closed‐ring structure in both C20‐DAE and C60‐DAE. The switching efficiency was reversed.

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Section: Introductionmentioning

confidence: 99%

Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study

Xiong,

Zhang,

Zhang

et al. 2024

ChemistrySelect

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Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

Shamlouei,

Tabar

2024

ChemNanoMat

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In this research, new nano buds of C60 fullerene compound and nanobowls were designed and their structure, electrical properties and optical properties were calculated. The absence of imaginary frequency and high cohesive energies is proof of stability and confirmation of the possibility of their formation. Calculation of the relative population showed that the E configuration is the dominant population. The calculation of electrical properties showed that combining the structures with each other improves the electrical properties of nanobuds. The highest electric charge transfer from nanobowl to C60 was observed in the configuration of C nanobuds. A high improvement in NLO properties was observed in all nanobud configurations. Calculating the contribution of the dispersion term in the energy of the nanobuds showed that compared to the parents, larger dispersion energy was obtained for the designed nanobuds (especially configuration E). It was shown that the energy of nano buds and their parents decreases in the presence of solvents. The decrease in energy as a function of increasing the dielectric constant of the solvents may be due to the increase in the dipole moments of the nanobud as a result of the electron transfer from the nanobowl to the C60 fullerene.

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Investigating the durability of nano‐reinforced CFRP‐aluminum and CFRP‐CFRP bonded and bonded/bolted joints under hygrothermal conditions

Karimi

2024

Polymer Composites

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Assessing the mechanical properties of CFRP and aluminum specimens exposed to hygrothermal aging is vital. Moreover, it is important to develop strategies to improve these properties. This study examines the influence of fullerene and Single‐Walled Carbon Nanotubes (SWCNT) on the fatigue life and static strength of bonded and bonded/bolted joints. The research concentrates on composite‐to‐composite and composite‐to‐aluminum substrates under three‐point bending tests, both prior to and after hygrothermal aging. The samples were classified into four groups: (1) neat specimens, (2) specimens with added fullerene, (3) specimens containing SWCNT, and (4) specimens with a blend of 50% SWCNT and 50% fullerene.The findings indicated that the optimal nanoparticle ratio for bonded joints differs from that for bonded/bolted joints. Incorporating nanoparticles into the adhesive enhanced the fatigue life of single lap joints (SLJs), particularly in samples with mixed particles and SWCNT. In some instances, nanoparticles intensified the effects of hygrothermal conditions, further increasing fatigue life. The incorporation of nanoparticles and the use of bonded/bolted joints significantly enhanced joint strength, with the combination of both yielding the best results. This study improves the understanding of aging in adhesive and hybrid joints, particularly in dissimilar configurations, and offers insights into their performance under various environmental conditions.Highlights Study examines fullerene and SWCNT impacts on CTC/CTA joint strength and fatigue. Optimal nanoparticle ratios differ for bonded and bonded/bolted joints. Nanoparticles reduce moisture absorption, aging damage, and increase failure load. Nanoparticles enhance fatigue life, varying by type, volume, load, and joint. Incorporating nanoparticles significantly improves joint strength.

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Novel nanobuds from C20 with C30, C40, C50, C60 and C70 fullerene: Structural, electrical and optical properties and solvent effect

Cited by 13 publications

References 31 publications

Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study

Controlling Nonlinear Optical Switch of Diarylethene by Changing Sizes of Fullerene: A Theoretical Study

Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

Investigating the durability of nano‐reinforced CFRP‐aluminum and CFRP‐CFRP bonded and bonded/bolted joints under hygrothermal conditions

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