Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>La</mml:mi><mml:mo>@</mml:mo><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>74</mml:mn></mml:msub></mml:mrow></mml:math>

Tang, Chunmei; Deng, Kuan; Tan, Weishi; Yuan, Yongbo; Liu, Yuzhen; Wu, Haiping; Huang, Decai; Hu, Fu-Gang; Yang, Jinlong; Wang, Xin

doi:10.1103/physreva.76.013201

Cited by 16 publications

(16 citation statements)

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“…In C 56 F 10 and C 56 Cl 10 , the HOMOs shift down while presenting slight difference in energy, and the corresponding LUMOs increase sharply in the meantime and thus make for the large E gap s (2.88 eV for C 56 F 10 , and 2.84 eV for C 56 Cl 10 , respectively). As reported in previous work, 20,21 the E gap s of fullerene derivatives are often correlated with the kinetic stabilities. The E gap s of C 56 X 10 (X 5 34 and C 50 Cl 10 (3.04 eV), 53 but much larger than that of C 60 .…”

Section: Geometrical Structures and Thermochemical Stabilitiesmentioning

confidence: 81%

“…The exterior electronic fields are chosen at the strengths of 0.0025, 0.0050, and 0.0075 a.u., which are widely used for previous calculations. 20,32,51,52 The static linear polarizability hai and second-order hyperpolarizability hci are calculated using the following equations:…”

Section: Computational Methodologymentioning

confidence: 99%

“…All these calculations are performed with 6-31G(d) Gaussian basis set. Aiming to search for an optimum method for hyperpolarizability calculation with high efficiency and accuracy, we first discuss the hai of C 60 , and compare with some of earlier published theoretical and experimental results, 20,32,51,[63][64][65][66][67] as summarized in Table 3. As can be seen from Table 3 51 and 65.4 Å 3 evaluated in the random-phase approximation.…”

Section: Uv-vis Absorption Spectra and Nlo Propertiesmentioning

confidence: 98%

“…By the halogenation on the smaller fullerenes, three kinds of exohedral derivatives are synthesized and characterized unambiguously. Examples comprise the C 20 Br n H 202n , 27,28 C 50 Cl 10 , 29,30 C 58 F 18 , and C 58 F 17 CF 3 . 31 Inspired by the successful synthesis of C 50 Cl 10 , Yang et al 32 investigated the electronic properties, static polarizability, and hyperpolarizability using finite-field (FF) approach.…”

Section: Introductionmentioning

confidence: 99%

“…The FF technique is routinely exploited for the polarizability and hyperpolarizability calculations of considerable number of molecules at semiempirical, Hartree-Fock (HF), and DFT levels with moderate computational costs, 41,42 and the accuracy of this approach is already verified to be acceptable for fullerene systems. 20,32 In this work, we explore the geometrical structures, thermochemistry, electronic properties, and optical properties of C 56 X 10 (X 5 H, F, and Cl) fullerene compounds in terms of DFT method. Our study would not only deepen understanding of the properties of the isolated C 56 Cl 10 but also stimulate further experimental efforts on C 56 H 10 and C 56 F 10 .…”

Section: Introductionmentioning

confidence: 99%

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Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

et al. 2010

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Stimulated by the recent isolation and characterization of C₅₆Cl₁₀ chlorofullerene (Tan et al., J Am Chem Soc 2008, 130, 15240), we perform a systematic study on the geometrical structures, thermochemistry, and electronic and optical properties of C₅₆X₁₀ (X = H, F, and Cl) on the basis of density functional theory (DFT). Compared with pristine C₅₆, the equatorial carbon atoms in C₅₆X₁₀ are saturated by X atoms and change to sp³ hybridization to release the large local strains. The addition reactions C₅₆ + 5X₂ --> C₅₆X₁₀ are highly exothermic, and the optimal temperature for synthesizing C₅₆X₁₀ should be ranged between 500 and 1000 K. By combining 10 X atoms at the abutting pentagon vertexes and active sites, C₅₆Cl₁₀ molecules exhibit large energy gaps between the highest occupied and lowest unoccupied molecular orbitals (from 2.84 to 3.00 eV), showing high chemical stabilities. The C₅₆F₁₀ and C₅₆Cl₁₀ could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states is also calculated, which suggest that the frontier molecular orbitals of C₅₆X₁₀ are mainly from the carbon orbitals of two separate annulene subunits, and the contributions derived from X atoms are secondary. In addition, the ultraviolet-visible spectra and second-order hyperpolarizabilities of C₅₆X₁₀ are calculated by means of time-dependent DFT and finite field approach, respectively. Both the average static linear polarizability <α> and second-order hyperpolarizability <γ> of these compounds are larger than those of C₆₀ due to lower symmetric structures and high delocalization of π electron density on the two separate annulene subunits.

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Section: Geometrical Structures and Thermochemical Stabilitiesmentioning

confidence: 81%

Section: Computational Methodologymentioning

confidence: 99%

Section: Uv-vis Absorption Spectra and Nlo Propertiesmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

et al. 2010

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Endohedrals

Feng

Akasaka

Nagase

2010

Carbon Nanotubes and Related Structures

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Electronic structures and nonlinear optical properties of highly deformed halofullerenes C_3v C₆₀F₁₈ and D_3d C₆₀Cl₃₀

et al. 2010

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Electronic structures and nonlinear optical properties of two highly deformed halofullerenes C(3v) C(60)F(18) and D(3d) C(60)Cl(30) have been systematically studied by means of density functional theory. The large energy gaps (3.62 and 2.61 eV) between the highest occupied and lowest unoccupied molecular orbitals (HOMOs and LUMOs) and the strong aromatic character (with nucleus-independent chemical shifts varying from -15.08 to -23.71 ppm) of C(60)F(18) and C(60)Cl(30) indicate their high stabilities. Further investigations of electronic property show that C(60)F(18) and C(60)Cl(30) could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states and frontier molecular orbitals are also calculated, which present that HOMOs and LUMOs are mainly distributed in the tortoise shell subunit of C(60)F(18) and the aromatic [18] trannulene ring of C(60)Cl(30), and the influence from halogen atoms is secondary. In addition, the static linear polarizability and second-order hyperpolarizability of C(60)F(18) and C(60)Cl(30) are calculated using finite-field approach. The values of and for C(60)F(18) and C(60)Cl(30) molecules are significantly larger than those of C(60) because of their lower symmetric structures and high delocalization of pi electrons.

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Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability ofLa@C74

Cited by 16 publications

References 45 publications

Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

Endohedrals

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C_3v C₆₀F₁₈ and D_3d C₆₀Cl₃₀

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Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability ofLa@C74

Cited by 16 publications

References 45 publications

Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X = H, F, and Cl) fullerene compounds

Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X = H, F, and Cl) fullerene compounds

Endohedrals

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C3v C60F18 and D3d C60Cl30

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Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

Thermochemical stabilities, electronic structures, and optical properties of C₅₆X₁₀ (X = H, F, and Cl) fullerene compounds

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C_3v C₆₀F₁₈ and D_3d C₆₀Cl₃₀