Ring currents in boron and carbon buckyballs, B80 and C60

Bean, David E.; Muya, Jules Tshishimbi; Fowler, Patrick W.; Nguyen, Minh Tho; Ceulemans, Arnout

doi:10.1039/c1cp22521a

Cited by 37 publications

(27 citation statements)

References 42 publications

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“…In recent years, novel boron clusters and boron crystals have attracted extensive attentions, [7][8][9][10][11][12][13][14][15] due to their unique physicochemical properties. [12,[16][17][18][19] There are growing interests in exploring the structures and properties of pure boron clusters and boron containing compounds because they have a wide variety of applications from nuclear reactors to superhard, thermoelectric and high energy materials.…”

Section: Introductionmentioning

confidence: 99%

Nitrogen removal from natural gas using solid boron: A first-principles computational study

Sun

Wang

et al. 2013

Fuel

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. (2013). Nitrogen removal from natural gas using solid boron: A firstprinciples computational study. Fuel, 109 (2013), 575-581. Nitrogen removal from natural gas using solid boron: A first-principles computational study AbstractSelective separation of nitrogen (N2) from methane (CH4) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N2 and CH4 are 3.64 Å and 3.80 Å, respectively). Here we theoretically study the adsorption of N2 and CH4 on B12 cluster and solid boron surfaces a-B12 and c-B28. Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N2 than CH4, which provides very useful information for experimentally exploiting boron materials for natural gas purification.Keywords natural, gas, solid, nitrogen, boron, removal, first, principles, computational, study Disciplines Engineering | Physical Sciences and Mathematics Publication DetailsSun, Q., Wang, M., Li, Z., Li, P., Wang, W., Tan, X. & Du, A. (2013). Nitrogen removal from natural gas using solid boron: A first-principles computational study. Fuel, 109 (2013) AbstractSelective separation of nitrogen (N 2 ) from methane (CH 4 ) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N 2 and CH 4 are 3.64 Å and 3.80 Å, respectively). Here we theoretically study the adsorption of N 2 and CH 4 on B 12 cluster and solid boron surfaces α-B 12 and γ-B 28 . Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N 2 than CH 4 , which provides very useful information for experimentally exploiting boron materials for natural gas purification.

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Section: Introductionmentioning

confidence: 99%

Nitrogen removal from natural gas using solid boron: A first-principles computational study

Sun

Wang

et al. 2013

Fuel

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“…Since the discovery of boron nanotubes and the tendency of small boron clusters to keep planar or quasi-planar shapes, it has been believed that large boron clusters may have fullerene-like structures. Several theoretical studies [16,[19][20][21][22][23][24][25][26][27][38][39][40][41][42][43][44][45][46] have been reported that characterise the leapfrog boron fullerene B 80 with all 20 hexagons capped. Wang [19] mentioned that the displacement of hexagon caps towards pentagons leads to more stable boron clusters, but could not give any reliable explanation for the relative stability of these structures.…”

Section: B 80 Clustersmentioning

confidence: 99%

“…The boron buckyball was found to be slightly anti-aromatic on the basis of the NICS value of 9.5 ppm calculated at the B3LYP/6-31G(d) level of theory and ring-current calculations. [26] Capping pentagons in such a way that B 16 units are formed is suspected to yield more stability by increasing the aromaticity of the molecule. As boron is electron-deficient, the preferred structure would have highly delocalised electrons, and this is achieved by capping pentagons.…”

Section: Geometrical and Electronic Structures Of Stable Versus Unstamentioning

confidence: 99%

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The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

et al. 2013

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Extensive optimisation calculations are performed for the B(80) isomers in order to find out which principles underlie the formation of large hollow boron cages. Our analysis shows that the most stable isomers contain triangular B(10) or rhombohedral B(16) building blocks. The lowest-energy isomer has C(3v) symmetry and is characterised by a belt of three interconnected B(16) units and two separate B(10) units. At the B3LYP/6-31G(d) level of theory, this newly discovered isomer is 2.29, 1.48, and 0.54 eV below the leapfrog B(80) of Szwacki et al., the T(h) -B(80) of Wang, and the D(3d) -B(80) of Pochet et al., respectively. Our C(3v) isomer is therefore identified as the most stable hollow cage isomer of B(80) presently known. Its HOMO-LUMO gap of 1.6 eV approaches that of the leapfrog B(80). The leapfrog principle still remains a reliable scheme for producing boron cages with larger HOMO-LUMO gaps, whereas the thermodynamically most stable B(80) cages are formed when all pentagonal faces are capped. We show that large hollow cages of boron retain a preference for fullerene frames. The additional capping is in accordance with the following rules: preference for capping of pentagonal faces, formation of B(10) and/or B(16) units, homogeneous distribution of the hexagonal caps, and hole density approaching 1/9. Although our most stable B(80) isomer still remains higher in energy than the B(80) core-shell structure, we show that by applying the bonding principles to larger structures it is possible to construct boron cages with higher stabilisation energy per boron atom than the core-shell structure; a prototypical example is B(160). This clearly shows the continuous competition between the two suggested construction schemes, namely, the formation of multiple-shell structures and hollow cages.

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“…8.17 Å) comparable to that of I h -C 80 .1 Although B 80 fulerene is higher in energy than the core-shell structure, 24,25 its hexaanion is highly aromatic. Recently, the proposed endohedral metalloborofullerenes were further extended to small and medium-sized cages, and W@B n (n = 20, 24, 28, 32), 67 Fe@B n (n = 18,20), 68 [73][74][75][76][77] were continually predicted. 58 Indeed, theoretical studies suggested that various mono-metals such as Be 59 and 3d transition metals, [60][61][62][63] and metal clusters such as La 2 , 57 Sc 3 , 64 Sc 3 N, 57,64,65 B@Co 12 and Co 13 66 can be trapped inside B 80 cage.…”

Section: Introductionmentioning

confidence: 99%

Scandium carbides/cyanides in the boron cage: computational prediction of X@B₈₀(X = Sc₂C₂, Sc₃C₂, Sc₃CN and Sc₃C₂CN)

Jin

Liu

Hou

et al. 2016

Phys. Chem. Chem. Phys.

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As the first study on metal carbide/cyanide boron clusterfullerenes, the geometries, energies, stabilities and electronic properties of four novel scandium cluster-containing B80 buckyball derivatives, namely Sc2C2@B80, Sc3C2@B80, Sc3CN@B80 and Sc3C2CN@B80, were investigated by means of density functional theory computations. The rather favorable binding energies, which are very close to those of the experimentally abundant carbon fullerene analogues, suggest a considerable possibility to realize these doped boron clusterfullerenes. Their intracluster and cluster-cage bonding natures were thoroughly revealed by various theoretical approaches. In contrast to carbon clusterfullerenes, in which the encaged non-metal atoms mainly play a stabilizing role in the metal clusters, the encapsulated carbon and nitrogen atoms inside the B80 cage covalently bond to the boron framework, resulting in strong cluster-cage interactions. Furthermore, infrared spectra and (11)B nuclear magnetic resonance spectra were simulated and fingerprint peaks were proposed to assist future experimental characterization.

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Ring currents in boron and carbon buckyballs, B80 and C60

Cited by 37 publications

References 42 publications

Nitrogen removal from natural gas using solid boron: A first-principles computational study

Nitrogen removal from natural gas using solid boron: A first-principles computational study

The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

Scandium carbides/cyanides in the boron cage: computational prediction of X@B₈₀(X = Sc₂C₂, Sc₃C₂, Sc₃CN and Sc₃C₂CN)

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Ring currents in boron and carbon buckyballs, B80 and C60

Cited by 37 publications

References 42 publications

Nitrogen removal from natural gas using solid boron: A first-principles computational study

Nitrogen removal from natural gas using solid boron: A first-principles computational study

The Boron Conundrum: Which Principles Underlie the Formation of Large Hollow Boron Cages?

Scandium carbides/cyanides in the boron cage: computational prediction of X@B80(X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)

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Scandium carbides/cyanides in the boron cage: computational prediction of X@B₈₀(X = Sc₂C₂, Sc₃C₂, Sc₃CN and Sc₃C₂CN)