Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers

Kaur, Sandeep; Sharma, Amrish; Sharma, Hitesh; Mudahar, Isha

doi:10.1088/2053-1591/aaa567

Cited by 11 publications

(31 citation statements)

References 56 publications

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“…Test calculations were performed on small fullerenes (Cn, n ≤ 40) and CNTs which are tabulated in Table 1. Our results are in good agreement with the previous studies [48][49][50].…”

Section: Computational Detailssupporting

confidence: 94%

“…5(d-e)). All The contribution from connecting bond atoms towards TMM is very small which may be due to sp 3 hybridization of completing their valency by make four σ-bonds with neighboring carbon atoms [48]. The Spin density plot ( Fig.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

“…The spin up density dominates w.r.t. spin down density which results in the magnetic behavior of these CNBs [48]. Table 5; Net charge transfer (q) in most stable CNB configurations, Negative value means electron transfer from CNT to fullerene.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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Electronic and magnetic properties of small fullerene carbon nanobuds: A DFT study

Sharma

Kaur

Sharma

et al. 2018

Mater. Res. Express

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The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and (5,0) ZCNT. Fullerenes interact strongly with CNT surface having binding energies within the range -0.93eV to -4.06eV. The C-C bond lengths near the attachment region increase from the original C-C bond lengths. The relative stabilities of the nanobuds are closely related to C-C bond lengths and bond angles in cycloaddition reaction. Nanobuds formed by bond cycloaddition are energetically most favorable amongst all cycloadditions. The electronic and magnetic properties of nanobuds depend strongly on electronic properties of its building blocks. The attachment of C20 and C40 on CNTs open up the HOMO-LUMO gaps of nanobuds whereas C28 and C36 results in addition of impurity states near the Fermi level. The total magnetic moment of nanobuds vary from 0.28µB to 4.00µB which depend on the nature of bonding between fullerene and CNTs. The results outline the potential of nanobuds as hybrid carbon nanostructures and how their properties can be tuned with the size and type of fullerene attached.

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“…Test calculations were performed on small fullerenes (Cn, n ≤ 40) and CNTs which are tabulated in Table 1. Our results are in good agreement with the previous studies [48][49][50].…”

Section: Computational Detailssupporting

confidence: 94%

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Electronic and magnetic properties of small fullerene carbon nanobuds: A DFT study

Sharma

Kaur

Sharma

et al. 2018

Mater. Res. Express

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“…In our previous work, we have reported a systematic study on symmetrical and asymmetrical‐sized small fullerene dimers, which are likely to be formed experimentally . Our results have shown that the formation of small fullerene dimers strongly depend on the type of interconnecting bonds between two cages.…”

Section: Introductionmentioning

confidence: 70%

“…There are four different modes through which fullerene cages can connect to form dimer structures . These four modes are: [1 + 1] point mode, [2 + 2] side mode, [5 + 5] face mode between two pentagon rings and [6 + 6] face mode between two hexagon rings .…”

Section: Resultsmentioning

confidence: 99%

Substitutional doping of symmetrical small fullerene dimers

Kaur

Sharma

et al. 2019

Int J of Quantum Chemistry

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Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and boron (electron deficient) atoms to visualize the effect on their magnetic properties. Interaction energies suggests that the resultant dimer structures are energetically favorable and hence can be formed experimentally. There is significant change in the total magnetic moment of dimers of the order of 0.5 μ B after the substitution of C atoms with N and B, which can also be seen in the change of density of states. The HOMO-LUMO gaps of spin up and spin down electronic states have finite energy difference which confirm their magnetic behaviour, whereas for non-magnetic doped dimers, the HOMO-LUMO gaps for spin up and down states are degenerate. The optical properties show that the dimers behave as optical semiconductors and are useful in optoelectronic devices. The induced magnetism in these dimers makes them fascinating nanocarbon magnetic materials. K E Y W O R D S magnetism, small fullerenes, substitutional doping 1 | INTRODUCTIONThe discovery of C 60 , among fullerene family, has triggered an interest in the field of carbon nanostructured materials due to their fascinating physical and electronic properties. [1][2][3] An intensive research has been initiated for large and small fullerene derivatives after the large-scale synthesis of C 60 . [1,3,4] Small fullerenes have possible usage in the field of nano-electronics, spin-electronics, molecular devices, superconducting devices, drug delivery, and energy storage owing to their unique physical and chemical properties. [2,[5][6][7][8] C 20 is the smallest fullerene cage that was synthesized using gasphase debromination [9] and was found to be less stable kinetically than higher fullerenes such as C 36 or C 60 due to its strong curvature. [10,11] The carbon cages such as C 32 , C 44 , and C 50 are important because of their large ionization potentials and band gaps. [12] The spectrum of 11.2 μm unidentified infrared band (UIR) indicates that C 24 fullerene cage can be used as a carrier that acts as a useful probe for astrophysical environment. [13] The surface of the fullerenes, depending on its inter-and intra-curvature, determines their stability and electronic properties. The ability of the surface to react with other objects strongly depends on its ability to form chemical bonds. In carbon networks, the substitution of N and B is strongly favorable as they bracket carbon in periodic table. The substitutional doping of N and B in fullerene cage structures leads to increase in their static polarizabilities. [14] The first N doped derivatives of C 60 and C 70 were synthesized using contact-arc vaporization of graphite in the

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High dielectric properties of polymer-based ternary blend films using fillers’ synergy between asymmetrical Na-bearing OH–C60 and insulative diamond

Mao

Zhao

2022

Current Applied Physics

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Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers

Cited by 11 publications

References 56 publications

Electronic and magnetic properties of small fullerene carbon nanobuds: A DFT study

Electronic and magnetic properties of small fullerene carbon nanobuds: A DFT study

Substitutional doping of symmetrical small fullerene dimers

High dielectric properties of polymer-based ternary blend films using fillers’ synergy between asymmetrical Na-bearing OH–C60 and insulative diamond

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