Exaltation of polarizability as a common property of fullerene dimers with diverse intercage bridges

Tukhbatullina, Alina A.; Shepelevich, Igor S.; Sabirov, Denis Sh.

doi:10.1080/1536383x.2018.1463993

Cited by 10 publications

(7 citation statements)

References 34 publications

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“…most stable configuration. (13,34), (14,32) and (22,36) have higher chemical hardness values as compared to other isomers while electronegativity is higher for (N,B) position at (23,52). The connecting bond length of N -B and C-C bond in most stable dimer is 1.73 Å and 1.59 Å respectively.…”

Section: Structural Propertiesmentioning

confidence: 91%

“…The connecting bond length of C-C bond in dimer is decreased from 1.55 Å [25] structure. The six positions for substitutional doping of (N,B) are (4,28), (5,46), (8,47), (22,29), (23,32) and (24,48). Table 1 shows that the stability of dimer decreases after its substitutional doping.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…The determination of molecular polarizability using Thole's model have also shown that there is enhancement in the polarizabilities of C 60 oligomers . The effect of exaltation in polarizabilities of fullerene dimers is a common property and is independent of their chemical nature and topological features …”

Section: Introductionmentioning

confidence: 98%

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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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Section: Structural Propertiesmentioning

confidence: 91%

Section: Structural Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Substitutional doping of symmetrical small fullerene dimers

Kaur

Sharma

et al. 2019

Int J of Quantum Chemistry

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“…There are many theoretical papers devoted to the structure-energy and structureproperty relationships of the two-and multicage fullerene nanostructures [1,11,[15][16][17][18][19][20][21][22][23][24][25][26][27][28]. In these works, mainly the quantum chemical techniques (e.g., density functional theory methods, DFT) are applied to the fullerene dimer/oligomer nanostructures.…”

Section: Introductionmentioning

confidence: 99%

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

et al. 2021

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Fullerene dimers and oligomers are attractive molecular objects with an intermediate position between the molecules and nanostructures. Due to the size, computationally assessing their structures and molecular properties is challenging, as it currently requires high-cost quantum chemical techniques. In this work, we have jointly studied energies, topological (Wiener indices and roundness), and information theoretic (information entropy) descriptors, and have obtained regularities in triad ‘energy–topology–symmetry’. We have found that the topological indices are convenient to indicating the most and least reactive atoms of the fullerene dimer structures, whereas information entropy is more suitable to evaluate odd–even effects on the symmetry of (C60)n. Quantum chemically assessed stabilities of selected C120 structures, as well as linear and zigzag (C60)n, are discussed.

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“…Fullerene-based nanostructures with multiple C 60 cages [16] in the structure were found to be suitable for the applications of nanocars [17,18,19], photoswitches [20], molecular heterojunctions [21], and catalysts [22]. Unusual molecular properties of multi-cage fullerene objects were theoretically predicted [23,24,25,26]. Recently, similar photophysical chemistry was also simulated in the modulation of photoswitchable dielectric properties to observe a large amplification of dielectric constants in a material combination form of multi-layered core-shell nanoparticles (NPs) [27,28,29].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Intramolecular Energy- and Electron-Transfer of 3D-Conformeric Tris(fluorenyl-[60]fullerenylfluorene) Derivatives

et al. 2019

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New 3D conformers were synthesized to show a nanomolecular configuration with geometrically branched 2-diphenylaminofluorene (DPAF-C2M) chromophores using a symmetrical 1,3,5-triaminobenzene ring as the center core for the connection of three fused DPAF-C2M moieties. The design led to a class of cis-cup-tris[(DPAF-C2M)-C60(>DPAF-C9)] 3D conformers with three bisadduct-analogous <C60> cages per nanomolecule facing at the same side of the geometrical molecular cis-cup-shape structure. A sequential synthetic route was described to afford this 3D configurated conformer in a high yield with various spectroscopic characterizations. In principle, a nanostructure with a non-coplanar 3D configuration in design should minimize the direct contact or π-stacking of fluorene rings with each other during molecular packing to the formation of fullerosome array. It may also prevent the self-quenching effect of its photoexcited states in solids. Photophysical properties of this cis-cup-conformer were also investigated.

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Exaltation of polarizability as a common property of fullerene dimers with diverse intercage bridges

Cited by 10 publications

References 34 publications

Substitutional doping of symmetrical small fullerene dimers

Substitutional doping of symmetrical small fullerene dimers

Covalently Bonded Fullerene Nano-Aggregates (C60)n: Digitalizing Their Energy–Topology–Symmetry

Synthesis and Intramolecular Energy- and Electron-Transfer of 3D-Conformeric Tris(fluorenyl-[60]fullerenylfluorene) Derivatives

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