The topology of fullerenes

Schwerdtfeger, Peter; Wirz, Lukas N.; Avery, James

doi:10.1002/wcms.1207

Cited by 184 publications

(183 citation statements)

References 322 publications

(382 reference statements)

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“…35 The classification of (non-regular) polytopes is currently an open problem. For the moment we do not distinguish between single, double or triple bonding in the polyhedral graph.…”

Section: Graph Theoretical Considerationsmentioning

confidence: 99%

“…For the moment we do not distinguish between single, double or triple bonding in the polyhedral graph. 35,39 Here, we use the fact that simple insertions (deletions) of divalent vertices into edges (edge subdivisions) of a graph G results in a graph G ′ (which is homeomorphic to G) with a larger vertex set. 35 The classification of (non-regular) polytopes is currently an open problem.…”

Section: Graph Theoretical Considerationsmentioning

confidence: 99%

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Novel hollow all-carbon structures

2015

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“…35 The classification of (non-regular) polytopes is currently an open problem. For the moment we do not distinguish between single, double or triple bonding in the polyhedral graph.…”

Section: Graph Theoretical Considerationsmentioning

confidence: 99%

Section: Graph Theoretical Considerationsmentioning

confidence: 99%

Novel hollow all-carbon structures

2015

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“…This happens because of a small inter-layer separation (R C20 = 2.04Å and R C60 = 3.54Å) that is comparable with the length of a C − C single bond in the systems with sp 2 -hybridization, R C−C = 1.47Å [55]. Because of the fact that in C 20 @C 60 the atoms of C 20 form covalent bonds with the atoms of the C 60 cage, this structure has been suggested to be considered as a carbon cluster rather than a multishell fullerene [54]. Geometrical distortion of the buckyonion leads to a significant rearrangement of its electronic structure, which…”

Section: Photoionization Of C20@c60mentioning

confidence: 99%

Photoionization of multishell fullerenes studied by ab initio and model approaches*

2016

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Photoionization of multishell fullerenes studied by ab initio and model approaches [Eur. Phys. J. D 70 (2016) Photoionization of two buckyonions, C60@C240 and C20@C60, is investigated by means of timedependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C60@C240, calculated in a broad photon energy range, resembles the sum of spectra of the two isolated fullerenes, thus illustrating the absence of strong plasmonic coupling between the fullerenes which was proposed earlier. The calculated spectrum of the smaller buckyonion, C20@C60, differs significantly from the sum of the cross sections of the individual fullerenes because of strong geometrical distortion of the system. The contribution of collective electron excitations arising in individual fullerenes is evaluated by means of plasmon resonance approximation (PRA). An extension of the PRA formalism is presented, which allows for the study of collective electron excitations in multishell fullerenes under photon impact. An advanced analysis of photoionization of buckyonions, performed using modern computational and analytical approaches, provides valuable information on the response of complex molecular systems to the external electromagnetic field. I. INTRODUCTIONFormation and dynamics of electron excitations in fullerenes, their derivatives and other carbon-based nanoscale systems like polycyclic aromatic hydrocarbons (PAHs) have been widely studied, both experimentally and theoretically, during the past decades [1][2][3][4][5][6]. A particular attention has been paid to ionization of a C 60 fullerene under the photon, electron, and ion impact [7][8][9][10][11][12][13][14]. Because of their high symmetry and stability, these molecules have been of significant fundamental interest aimed at better understanding the photon-and chargedparticle-induced processes in complex many-particle systems. The understanding of the mechanisms of electron emission from nanoscale systems exposed to ionizing radiation is a key issue in a wide range of physical and chemical processes [15,16].Although the structure and dynamics of pristine fullerenes have been widely explored, much less attention has been paid to more complex systems, namely multishell fullerenes or buckyonions -concentric carbon nanostructures composed of several nested molecules [17,18]. Unlike fullerenes and carbon nanotubes, the properties of carbon buckyonions are still not well understood. Accurate theoretical studies of the structure and dynamical properties of these systems are also rather limited because of the large number of constituent atoms and related high computational costs.Several papers have been devoted to the study of the * verkhovtsev@iff.csic.es; On leave from A.F.

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“…The endohedral M@B 40 metalloborospherenes (M = Ca, Sr) were predicted to be viable species in a recent communication at the density functional theory (DFT) level. 26 A theoretical study on the electronic structure and electronic spectra of D 2d B 40 , 27 a topological analysis of D 2d B 40 , 28 and a computational investigation on the endohedral M@B 40 (M = Sc, Y, La) 29 quickly followed. 34 as implemented in Gaussian 09 suite.…”

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confidence: 99%

“…1), respectively, 24 Please do not adjust margins Please do not adjust margins host a metal atom inside on the two-or three-fold molecular axis. 26,28 The high stabilities of these metalloborospherenes originate from their electronic structure and bonding patterns. Natural bonding orbital analyses show that the Ca centre in C 3 Ca@B 39 + (1) and centre and B 39 − cage.…”

mentioning

confidence: 99%

Endohedral C₃Ca@B₃₉⁺and C₂Ca@B₃₉⁺: axially chiral metalloborospherenes based on B₃₉⁻

Chen

Gao

Tian

et al. 2015

Phys. Chem. Chem. Phys.

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Using the newly discovered borospherenes C3 B39(-) and C2 B39(-) as molecular devices and based on extensive global-minimum searches and first-principles calculations, we present herein the possibility of the first axially chiral metalloborospherenes C3 Ca@B39(+) (, (1)A) and C2 Ca@B39(+) (, (1)A), which are the global minimum and the second lowest-lying isomer of CaB39(+), respectively. These metalloborospherene species turn out to be charge-transfer complexes Ca(2+)@B39(-) in nature, with the Ca centre on the C3 or C2 molecular axis donating one electron to the B39 cage which behaves like a superhalogen. Molecular orbital analyses indicate that C3/C2 Ca(2+)@B39(-) possess the universal bonding pattern of σ plus π double delocalization, similar to their C3/C2 B39(-) parents. Molecular dynamics simulations show that both C3 Ca@B39(+) () and C2 Ca@B39(+) () are dynamically stable at 200 K, with the former starting to fluctuate structurally at 300 K and the latter at 400 K, again similar to C3/C2 B39(-). The infrared and Raman spectra of C3/C2 Ca@B39(+) (/) are simulated and compared with those of C3/C2 B39(-) to facilitate their forthcoming experimental characterization.

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The topology of fullerenes

Cited by 184 publications

References 322 publications

Novel hollow all-carbon structures

Novel hollow all-carbon structures

Photoionization of multishell fullerenes studied by ab initio and model approaches*

Endohedral C₃Ca@B₃₉⁺and C₂Ca@B₃₉⁺: axially chiral metalloborospherenes based on B₃₉⁻

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The topology of fullerenes

Cited by 184 publications

References 322 publications

Novel hollow all-carbon structures

Novel hollow all-carbon structures

Photoionization of multishell fullerenes studied by ab initio and model approaches*

Endohedral C3Ca@B39+and C2Ca@B39+: axially chiral metalloborospherenes based on B39−

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Endohedral C₃Ca@B₃₉⁺and C₂Ca@B₃₉⁺: axially chiral metalloborospherenes based on B₃₉⁻