Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (&lt;C<sub>60</sub>) and Single-Walled Carbon Nanotubes

Lü, Xin; Chen, Zhongfang

doi:10.1021/cr030093d

Cited by 553 publications

(356 citation statements)

References 549 publications

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“…This oscillation had been observed in Lu's study on SWCNTs [51]. However, in the doped SWCNTs, the oscillating dependence of the energy gaps on the lengths disappeared.…”

Section: Theoretical Methodssupporting

confidence: 52%

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Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Gao¹,

et al. 2010

Open Chemistry

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Abstract:The equilibrium geometries and electronic structures of a series of SWCNTs doped with a silicon atom were studied by using density function theory (DFT). The most stable doping site of silicon predicted at B3LYP/6-31G(d,p) level was located near the boundary of the SWCNTs. The energy gaps of (3,3) C 48 , (3,3) C 60 and (3,3) C 72 were respectively decreased by 0.43, 0.25 and 0.14 eV after doping. Based on the B3LYP/6-31G(d) optimized geometries, the electronic spectra of the doped SWCNTs were computed using the INDO/CIS method. The first UV absorption at 973.9 nm of (5,5)-Si(L) (C 59 Si) compared with that at 937.5 nm of (5,5) (C 60 ) was red-shifted. The

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“…This oscillation had been observed in Lu's study on SWCNTs [51]. However, in the doped SWCNTs, the oscillating dependence of the energy gaps on the lengths disappeared.…”

Section: Theoretical Methodssupporting

confidence: 52%

“…4). This oscillation phenomenon was relevant to the heterogeneity of the hexagons in the aromaticity of the SWCNTs [51].…”

Section: Electronic Absorption Spectramentioning

confidence: 93%

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Gao¹,

et al. 2010

Open Chemistry

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“…C 28 has two isomers of which the one with the T d symmetry is clearly the one lower in energy. 6 The D 3 isomer is also evidently the ground state of C 32 . 23,24 C 36 has two low energy isomers, those with the D 2d and D 6h symmetries, which are almost isoenergetic.…”

Section: Geometry Optimization Of Small Fullerenesmentioning

confidence: 99%

“…5 C 28 has also attracted special interest as many endohedral metallofullerenes M@C 28 have been synthesized and characterized. 6 The properties of fullerenes can also be modified by adding functional groups or substituting some of the carbon atoms by other elements. An interesting candidate for substitutional doping is silicon, which lies just beneath carbon in group IV of the Periodic Table of elements.…”

Section: Introductionmentioning

confidence: 99%

Photoabsorption spectra of small fullerenes and Si-heterofullerenes

Koponen

Puska

Nieminen

2008

The Journal of Chemical Physics

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We study the spectral properties of two kinds of derivatives of the carbon fullerene C 60 , small fullerenes and Si-heterofullerenes, by ab initio calculations. The principal method of study is the time-dependent density-functional theory in its full time-propagation form. C 20 , C 28 , C 32 , C 36 , and C 50 , the most stable small fullerenes in the range of C 20 -C 50 , are found to have characteristic features in their optical absorption spectra, originating from the geometry of the molecules in question. The comparison of measured and calculated absorption spectra is found to be a useful tool in differentiating between different, almost isoenergetic ground state structure candidates of small fullerenes. Substitutionally doped fullerenes are of interest due to their enhanced chemical reactivity. It is suggested that the doping degree can be obtained by studying the absorption spectra. For example, it is observed that the spectra gradually change when doping C 60 up to C 48 Si 12 so that absorption in the visible and near infrared regions increases.

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“…It is, however, flexible and permits the incorporation of substituents, either through substituted naphthoquinones or acetylenes, and may provide access to a new family of quadrannulenes. Even the nonclassical, O h -symmetric fullerene C 24 , a truncated octahedron, [27] now seems less fantastic.…”

mentioning

confidence: 99%

Quadrannulene: A Nonclassical Fullerene Fragment

et al. 2009

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Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C₆₀) and Single-Walled Carbon Nanotubes

Cited by 553 publications

References 549 publications

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Photoabsorption spectra of small fullerenes and Si-heterofullerenes

Quadrannulene: A Nonclassical Fullerene Fragment

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Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C60) and Single-Walled Carbon Nanotubes

Cited by 553 publications

References 549 publications

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Theoretical studies on the electronic structures and spectra of single silicon-doped SWCNTs

Photoabsorption spectra of small fullerenes and Si-heterofullerenes

Quadrannulene: A Nonclassical Fullerene Fragment

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Curved Pi-Conjugation, Aromaticity, and the Related Chemistry of Small Fullerenes (<C₆₀) and Single-Walled Carbon Nanotubes