Local density functional electronic structures of three stable icosahedral fullerenes

Dunlap, Brett I.; Brenner, D. W.; Mintmire, J. W.; Mowrey, R. C.; White, C. T.

doi:10.1021/j100175a058

Cited by 95 publications

(42 citation statements)

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“…C 180 and C 720 belong to the 180k 2 family whereas all other structures belong to the 60k 2 family of icosahedra fullerenes. The giant fullerenes have been fascinating molecules for theoreticians [69][70][71][72][73][74][75][76]. Very recently, the structures and stabilities of the giant fullerenes C 180 , C 240 , C 320 , and C 540 have been investigated using high level density functional theory calculations [76].…”

Section: Giant Fullerenesmentioning

confidence: 99%

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

2010

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Large scientific community has been passionate in understanding different carbon nanostructures for last two decades. In this review, we present the general description of low-dimensional carbon allotropes such as fullerenes (0D), carbon nanotubes (1D), and graphene (2D). These structures have unique diversity of carbon-carbon bonds. Structures and electronic properties of fullerenes, small closed carbon cages, and giant fullerenes are illustrated. We point out the complexity in the area of fullerene research because of a wide range of structures and number of possible isomers of fullerenes. The concept of isolated pentagon rule in fullerenes is highlighted. We delineate the usefulness of pyramidalization angle in evaluating the curvature of fullerenes. The role of computational chemistry in identifying different isomers of fullerenes and validating the experimental results in ambiguous situations is also briefly mentioned. Properties of different types of carbon nanotubes, particularly singlewalled carbon nanotubes (SWCNTs) and their structural features are summarized. The use of pyramidalization angle (h P ) and p-orbital misalignment angles in predicting the reactivity of different carbon atom sites of SWCNTs is discussed. Finally, we outline the structures and electronic properties of graphene, and discuss the status of experimental investigations of this species.

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Section: Giant Fullerenesmentioning

confidence: 99%

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

2010

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“…Accurate calculation of the structural properties of single shell-or tubes fullerenes have been performed by Häser et al [2] using the Hartree-Fock methods, by Dunlap et al [3] and Heggie et al [4] using density functional theory. The later group considered fullerenes up to a large number of atoms.…”

Section: Introductionmentioning

confidence: 99%

Ground-state properties of a confined simple atom by C₆₀fullerene

Tayebirad¹,

Asgari²

2007

J. Phys. B: At. Mol. Opt. Phys.

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We numerically study the ground state properties of endohedrally confined hydrogen (H) or helium (He) atom by a molecule of C 60 . Our study is based on Diffusion Monte Carlo method. We calculate the effects of centered and small off-centered H-or He-atom on the ground state properties of the systems and describe the variation of ground state energies due to the C 60 parameters and the confined atomic nuclei positions. Finally, we calculate the electron distributions in x − z plane in a wide range of C 60 parameters.

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“…21,22 Similarly, the larger boron fullerenes are expected to be energetically more favorable than the B 80 fullerene. To ascertain if this indeed is the case, we have performed all electron densityfunctional calculations on B 320 , B 720 , B 1280 , and B 2000 .…”

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Boron fullerenes: FromB80to hole doped boron sheets

et al. 2009

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We demonstrate the existence of a family of stable boron fullerenes containing 80n 2 atoms that is related to the family of 60n 2 carbon icosahedral fullerene series and is compatible with the recently proposed stable boron sheets composed of triangular and hexagonal motifs. All electron density-functional calculations on the B 320 , B 720 , B 1280 , and B 2000 confirm their stability and show that the quantum size effects open up electronic band gaps in the boron fullerenes at B 1280 . Boron fullerenes below B 2000 have valence electronic structure identical to their corresponding carbon cousins from 60n 2 family.Since the discovery of carbon fullerenes and nanotubes, several studies have examined the possible existence of hollow cage structures for the neighboring element, boron. 1-5 Boron, with three valence electrons in 2s and 2p orbitals, can form sp 2 hybridized orbitals. The crystalline forms of boron contain B 12 icosahedral units, but the most stable structure of bulk boron is controversial. 6-8 In cluster form, for very small sizes containing up to 20 atoms, it prefers planar or quasiplanar structures. The planar to three-dimensional transition in boron clusters seems to occur around B 20 . 9,10 Around this size the double ring tubular structures are more favorable. The extended planar honeycomb sheet, i.e., graphene equivalent of boron, is electron deficient and unstable. 11,12 The addition of a boron atom at the center of each hexagon results in a triangular sheet which is electron rich. This sheet is compatible with Aufbau principle of Boustani, 4 which suggests that the most stable boron nanostructures would be based on buckled triangular motifs. 13 The flat triangular sheet buckles when optimized and is more stable than the planar honeycomb sheet. The nanotubes formed by curling up the buckled triangular sheets are metallic. 11 During the last year, a number of interesting works on boron nanostructures have been reported ͑cf. Fig. 1͒. [14][15][16][17][18][19][20] In the first of these, a stable hollow cage structure of 80 boron atoms was reported by Szwacki et al. 14 The most interesting aspect of the B 80 is its structural resemblance with C 60 fullerene. The basic framework of the B 80 fullerene is similar to that of C 60 with 12 pentagonal and 20 hexagonal rings ͑see Fig. 1͒. The B 60 , an exact analog of C 60 , is electron deficient and unstable. However, an addition of 20 boron atoms at the center of each hexagonal ring stabilizes the electron deficient B 60 to give the stable B 80 fullerene. The B 80 fullerene is isovalent ͑equal number of valence electrons͒ with C 60 . Szwacki et al. 14 explained the stability of B 80 fullerene in terms of its structure of six interwoven double rings.About the same time, Tang and Ismail-Beigi, 15 and Yang et al. 16 proposed novel boron sheets that consist of combinations of triangular and hexagonal rings ͑cf. Fig. 1͒. These boron sheets are obtained by removing atoms from flat triangular sheets and can be viewed as hole doped triangular sheets. This arrangem...

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Local density functional electronic structures of three stable icosahedral fullerenes

Cited by 95 publications

References 5 publications

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Ground-state properties of a confined simple atom by C₆₀fullerene

Boron fullerenes: FromB80to hole doped boron sheets

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Local density functional electronic structures of three stable icosahedral fullerenes

Cited by 95 publications

References 5 publications

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

Ground-state properties of a confined simple atom by C60fullerene

Boron fullerenes: FromB80to hole doped boron sheets

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Ground-state properties of a confined simple atom by C₆₀fullerene