The structure analysis of β-rhombohedral boron

Hoard, J. L.; Sullenger, D. B.; Kennard, C. H. L.; Hughes, R. E.

doi:10.1016/0022-4596(70)90022-8

Cited by 189 publications

(86 citation statements)

References 9 publications

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“…The structural determination was made relatively lately [28] during the long history of boron research. Complicated defects have been successively discovered in the course of studies [29][30][31][32]. The icosahedron-based structure was first identified for boron carbide, which is formally referred to as B 12 C 3 or more shortly as B 4 C [33,34].…”

Section: Icosahedron-based Structurementioning

confidence: 99%

“…This is a general trend, which is one of the consequences of thermodynamic stability [54]. [29,30]; c [48]; d [48][49][50]; e [51]; f [51][52][53]. …”

Section: Icosahedron-based Structurementioning

confidence: 99%

“…The first full calculation of the crystal for defects was done by Masago et al [46]. It is experimentally known that a specific site of boron, B(13), has a partial occupancy [29]. Their calculation shows that this occurs not accidentally, but occurs necessarily as the energetic reason.…”

Section: Cause Of Defectsmentioning

confidence: 99%

“…As a matter of fact, the presence of defects was recognized for β-rhombohedral boron, even when the phase was first identified [29]. Then, further complicated types of defects were identified [30][31][32]48].…”

Section: Cause Of Defectsmentioning

confidence: 99%

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Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

Shirai

2010

J. Superhard Mater.

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Section: Icosahedron-based Structurementioning

confidence: 99%

“…This is a general trend, which is one of the consequences of thermodynamic stability [54]. [29,30]; c [48]; d [48][49][50]; e [51]; f [51][52][53]. …”

Section: Icosahedron-based Structurementioning

confidence: 99%

Section: Cause Of Defectsmentioning

confidence: 99%

Section: Cause Of Defectsmentioning

confidence: 99%

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Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

Shirai

2010

J. Superhard Mater.

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“…12,13 Another possible kind of basic unit for synthesizing BNT is the double-ring tubular ͑DRT͒ clusters. Such idea is mainly based on the fact that the DRT configuration is the most stable structure among various isomers of B 20 , B 24 , B 30 , B 36 , and B 96 clusters. [20][21][22][23] Moreover, the DRT clusters have been detected in experiments.…”

mentioning

confidence: 99%

An ab initio investigation of boron nanotube in ringlike cluster form

Tian

Wang

et al. 2010

Applied Physics Letters

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Four types of boron nanotubes ͑BNTs͒ in the form of double-ring basic units are theoretically predicted. The structure, stability, and electronic properties of these stable BNTs are investigated by the first-principles calculations. The BNT formed by the basic unit with one hole every six atoms on each ring is found to be more stable than those with other three types of basic units. By increasing diameter for boron ring, the stability is enhanced. The density of state demonstrates that BNTs formed by these basic units are metallic. © 2010 American Institute of Physics. ͓doi:10.1063/1.3377790͔Boron has a rather fascinating chemical property of forming diverse structures. Stable boron clusters can be constructed from the following two basic units only: a pentagonal pyramidal B 6 unit and a hexagonal pyramidal B 7 unit. 1 Furthermore, since Boustani investigated the small boron clusters and postulated the "Aufbau principle," the boron nanostructures ͑quasiplane, ring, nanotube, and fullerene͒ have generated tremendous interest. Among these studies, boron nanotube ͑BNT͒ has specially attracted more attention because of its special properties superior to other onedimensional nanomaterials. The formation of BNT derived by the quasiplanar clusters was both theoretically predicted and experimentally synthesized. 2,3 Indeed, the existence of pure boron single-wall nanotubes has been confirmed in experimental studies. 5,6 The structure and stability of basic unit play a key role for synthesizing nanotubes. It is well known that carbon nanotube is formed by rolling a single graphite layer into a cylinder. As far as the existence of BNT is concerned, one naturally postulates that the planar boron structure may be rolled into a BNT. The sheet models have been proposed in literature. 11 However, the boron sheet is not very stable for its large deformation and buckling, which is very different from the stable graphite sheet. Sheet model with holes, obtained by removing atoms from a flat triangular sheet has been suggested. 12,13 Another possible kind of basic unit for synthesizing BNT is the double-ring tubular ͑DRT͒ clusters. Such idea is mainly based on the fact that the DRT configuration is the most stable structure among various isomers of B 20 , B 24 , B 30 , B 36 , and B 96 clusters. [20][21][22][23] Moreover, the DRT clusters have been detected in experiments. 25 Our previous study also showed that for large sized boron clusters the three-ring tubular and DRT configuration are more stable than other ones. 26 Therefore, it is desirable to explore the stability, structure, and electronic properties of BNTs derived from the DRT clusters. In this letter, we report four types stable BNTs formed by the DRT clusters based on the results of binding energy and electronic properties.We employed CASTEP 27 code within the generalized gradient approximation treated by Perdew-Burke-Ernzerhof exchange-correlation potential 28 to perform first-principles calculations for exploring the structural and electronic properties of BNTs. Norm...

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Crystallographic Data on Solid Solutions of β‐Rhombohedral Boron

Lundström¹

1991

Inorganic Reactions and Methods

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The structure analysis of β-rhombohedral boron

Cited by 189 publications

References 9 publications

Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

An ab initio investigation of boron nanotube in ringlike cluster form

Crystallographic Data on Solid Solutions of β‐Rhombohedral Boron

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