B14: An all-boron fullerene

Cheng, Longjiu

doi:10.1063/1.3692183

Cited by 69 publications

(32 citation statements)

References 40 publications

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“…Indeed, for small boron clusters, all stable structures were found to exhibit aromatic behaviour. [51] The fullerene-like B 14 [52] was claimed to be more stable than planar B 14 at the CCSD(T)/aug-cc-pVTZ level of theory, with a NICS value of about À44.9 ppm at the B3LYP/6-31G(d) level of theory, [8] and it is expected to be highly aromatic. The fact that all structures with a maximum number of B 16 units are less stable than the C 3v isomer confirms that the B 16 pattern is not the unique key factor of stability.…”

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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Section: Geometrical and Electronic Structures Of Stable Versus Unstamentioning

confidence: 99%

“…[7d] As an exception among these small planar boron clusters, the most stable B 14 isomer has a cage-like structure. [8] Larger boron cages like B 80 are a major computational challenge, since there is no experimental evidence to go on, and general bonding principles are lacking.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2013

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] Neutral boron clusters have been reported to have planar structures up to B 20 , 15-17 except for B 14 , for which a three-dimensional global minimum structure was proposed. 18 Boron cationic clusters are planar up to B 16 + . 19 The exceptional stability of the icosahedral B 12 cage found in bulk boron allotropes and boranes led to suggestions in early experimental studies that 3D cage structures might occur for small boron clusters.…”

Section: Introductionmentioning

confidence: 99%

Photoelectron spectroscopy and ab initio study of boron-carbon mixed clusters: CB9− and C2B8−

Galeev

Romanescu

et al. 2012

The Journal of Chemical Physics

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We performed a joint photoelectron spectroscopy and ab initio study of two carbon-doped boron clusters, CB(9)(-) and C(2)B(8)(-). Unbiased computational searches revealed similar global minimum structures for both clusters. The comparison of the experimentally observed and theoretically calculated vertical detachment energies revealed that only the global minimum structure is responsible for the experimental spectra of CB(9)(-), whereas the two lowest-lying isomers of C(2)B(8)(-) contribute to the experimental spectra. The planar "distorted wheel" type structures with a single inner boron atom found for CB(9)(-) and C(2)B(8)(-) are different from the quasi-planar structure of B(10)(-), which consists of two inner atoms and eight peripheral boron atoms. The adaptive natural density partitioning chemical bonding analysis revealed that CB(9)(-) and C(2)B(8) clusters exhibit π aromaticity and σ antiaromaticity, which is consistent with their planar distorted structures.

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“…Subsequently, fullerene-like B 80 was found not to be the global minimum, and the most favorable B 80 is likely a core-shell type three-dimensional structure2122. Since the first proposal of a possible B 80 cage, the pursuit of all-boron fullerenes has attracted significant computational activities in the past several years232425262728. Nevertheless, there has been no experimental evidence of the existence of all-boron fullerene in the past several decades.…”

mentioning

confidence: 99%

“…It is necessary to study the structures and spectral characteristics of anionic B 44 − and metalloborospherenes MB 44 0/− (M = Li, Na, and K). The structure search algorithms and DFT combined approaches have been used and the low-lying structures of boron clusters have been reported by many authors2628293044. It is not our purpose in this work to carry out an extensive structure search for the global minimum of B 44 − cluster and metalloborospherenes MB 44 0/− (M = Li, Na, and K).…”

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confidence: 99%

Structures, stabilities and spectral properties of borospherene B44− and metalloborospherenes MB440/− (M = Li, Na, and K)

Zhang

Long

et al. 2017

Sci Rep

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Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to study the stabilities, photoelectron, infrared, Raman and electronic absorption spectra of borospherene B44− and metalloborospherenes MB440/− (M = Li, Na, and K). It is found that all atoms can form stable exohedral metalloborospherenes M&B440/−, whereas only Na and K atoms can be stably encapsulated inside B440/− cage. In addition, relative energies of these metalloborospherenes suggest that Na and K atoms favor exohedral configuration. Importantly, doping of metal atom can modify the stabilities of B44 with different structures, which provides a possible route to produce stable boron clusters or metalloborospherenes. The calculated results suggest that B44 tends to get electrons from the doped metal. Metalloborospherenes MB44− are characterized as charge-transfer complexes (M2+B442−), where B44 tends to get two electrons from the extra electron and the doped metal, resulting in similar features with anionic B442−. In addition, doping of metal atom can change the spectral features, such as blueshift or redshift and weakening or strengthening of characteristic peaks, since the extra metal atom can modify the electronic structure. The calculated spectra are readily compared with future spectroscopy measurements and can be used as fingerprints to identify B44− and metalloborospherenes.

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B14: An all-boron fullerene

Cited by 69 publications

References 40 publications

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

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

Photoelectron spectroscopy and ab initio study of boron-carbon mixed clusters: CB9− and C2B8−

Structures, stabilities and spectral properties of borospherene B44− and metalloborospherenes MB440/− (M = Li, Na, and K)

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