Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges

Anafcheh, Maryam; Ghafouri, Reza

doi:10.1016/j.comptc.2012.09.026

Cited by 6 publications

(6 citation statements)

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“…The magnetic properties of C 60 dimer indicate the presence of strong magnetic field at cage centers of the dimer and the addition of C-bridges change the behavior of magnetic field. The fullerene dimers connected through BN hexagons alter the behavior of magnetic field inside the cages [34]. Ab-initio calculations show that unpaired electrons of C 59 N are delocalized over C 60 molecule in C 59 N-C 60 hetrodimer [33].…”

Section: Introduction;mentioning

confidence: 99%

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

Kaur

Sharma

et al. 2018

Mater. Res. Express

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Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers (C n for n≤50) have been investigated using spin polarized density functional theory. The interaction energies depict that small fullerene cages form stable dimer structures and symmetrical sized fullerene dimers are found more stable than asymmetrical sized dimers. The dimerization of fullerene cages in different modes leads to change in their magnetic properties. The non-magnetic fullerene cages become magnetic after ). The individual cages of dimer structures show ferromagnetic interactions amongst them and resultant magnetic moment strongly depends on the type of inter-connecting bonds. The magnetism may also be explained based on distortion of carbon cages and change in the density of states (DOS) in dimer configuration. The calculations presented show strong possibility of experimental synthesis of small fullerene based magnetic dimers.

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Section: Introduction;mentioning

confidence: 99%

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

Kaur

Sharma

et al. 2018

Mater. Res. Express

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“…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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“…Because of the large sizes of the investigated systems optimization method is qualified step by step as follows: first C 24 , C 36 , C 60 and C 80 fullerene cages considered as the starting points for the design of these compounds are optimized at the B3LYP/6-31G(d) level of theory. 40 In the next step the geometries obtained in step 1 are used to create initial geometries of the fullerene dimers, i.e., smaller fullerenes, C 24 and C 36 , are located between two cages with approximate interlayer bond length of 1.6 Å (based on reported CC bond lengths for the fullerene dimers 15,32 ); then optimization is first performed with 3-21G basis set for the resulted molecules and finally optimal geometries and normal mode frequencies for all the structures are obtained using standard 6-31G(d) basis set. The coordinates of all the optimized structures can be found in supplementary material.…”

Section: -36mentioning

confidence: 99%

“…Finally, Manaa, 31 and Anafcheh and Ghafouri 32 proposed carbon and BN hexagons (benzene-like unit) as a building block for connecting between two C 60 fullerene cages in order to yield unique electronic properties.…”

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confidence: 99%

Fullerene Dimers Connected through C₂₄and C₃₆Bridge Cages

Anafcheh¹,

Ghafouri²

2014

Bulletin of the Korean Chemical Society

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We have performed DFT calculations to devise some possible fullerene dimers (from C60 and C80) connected through C24 and C36 bridge cages with the face-to-face linking model. The fullerene dimers with C36 bridges have lower binding energies and greater HOMO-LUMO gaps than those of the fullerene dimers with C24 bridges. Also, the replacement of C60 cages with C80 ones always leads to an increase in binding energies and HOMO-LUMO gaps in these systems. Dimerization of C60 and C80 fullerenes with C24 and C36 results in a significant decrease in antiaromaticity of the antiaromatic cages C24 and C80, and an increase in the aromaticity of the aromatic cages C36 and C60. Therefore, DFT results indicate that those fullerene dimers involving the initially harshly antiaromatic C24 or C80 cages are more energetically favorable configuration than the fullerene dimers involving the aromatic C36 and C60 cages.

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Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges

Cited by 6 publications

References 46 publications

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

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

Substitutional doping of symmetrical small fullerene dimers

Fullerene Dimers Connected through C₂₄and C₃₆Bridge Cages

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Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges

Cited by 6 publications

References 46 publications

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

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

Substitutional doping of symmetrical small fullerene dimers

Fullerene Dimers Connected through C24and C36Bridge Cages

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Fullerene Dimers Connected through C₂₄and C₃₆Bridge Cages