Boron Quasicrystals and Boron Nanotubes: Ab Initio Study of Various B96 Isomers

Boustani, İhsan; Quandt, Alexander; Rubio, Ángel

doi:10.1006/jssc.2000.8848

Cited by 51 publications

(55 citation statements)

References 19 publications

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“…Although the natural phases of bulk boron do not possess laminar structures, recent experimental studies [8] confirmed the existence of quasiplanar clusters of 10-15 B atoms which have been previously predicted by first principle calculations [9]. Furthermore, single walled boron nanotubes (SWBNTs) have also been declared beforehand by Boustani and coworkers [10][11][12][13] which have also been synthesized experimentally [14,15] a few years ago with a radius of nearly 18Å, after the fabrication of crystalline [16] and amorphous [17] boron nanowires with diameters as small as 20 nm. A recent review article about boron nanotubes which may serve as a basic orientation for any reader interested in pure boron chemistry can be found in [18].…”

Section: Introductionmentioning

confidence: 64%

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Free standing double walled boron nanotubes

Sebetci¹,

Mete²,

Boustani³

2008

Journal of Physics and Chemistry of Solids

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Based on density functional calculations we propose stable structures of free standing double walled boron nanotubes in the form of two single walled boron nanotubes inside one another.Puckering of the boron sheets allows the inner atoms of the outer wall and outer atoms of the inner wall to be matched giving sp-type hybrid σ bonding between the walls. The structural stability, in the case of double walled tubes, increases as the bond interaction between the walls strengthens.All the optimized structures reported in this study are electronically conducting in good agreement with the previously calculated metallic behavior of the experimentally observed single walled boron nanotubes.

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Section: Introductionmentioning

confidence: 64%

“…We have identified three different zigzag (6,0)+(10,0), (6, It has been previously shown [12] that the binding energy, E b , rises as the diameter of a SWBNT increases. This is true for the most of the DWBNTs as well (see Table II).…”

Section: B Structures and Energetics Of Dwbntsmentioning

confidence: 99%

Free standing double walled boron nanotubes

Sebetci¹,

Mete²,

Boustani³

2008

Journal of Physics and Chemistry of Solids

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“…For this reason and the fact that boron and carbon share many properties, there has been much interest in recent years in exploring the properties of the boron analogs of fullerenes and carbon nanotubes. Based on an Aufbau principle, Boustani has predicted that novel layered, tubular, and quasi-crystalline boron nanostructures built from elemental subunits should be relatively stable [4][5][6][7][8][9][10]. Moreover, theoretical predictions indicate that boron-related nanostructures might be better candidates for applications as nanoscale interconnects than are carbon nanotubes.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of crystalline boron nanoribbons and calcium hexaboride nanowires by low pressure chemical vapor deposition

Jash

Trenary

2009

J. Phys.: Conf. Ser.

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“…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.…”

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confidence: 91%

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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Boron Quasicrystals and Boron Nanotubes: Ab Initio Study of Various B96 Isomers

Cited by 51 publications

References 19 publications

Free standing double walled boron nanotubes

Free standing double walled boron nanotubes

Synthesis of crystalline boron nanoribbons and calcium hexaboride nanowires by low pressure chemical vapor deposition

An ab initio investigation of boron nanotube in ringlike cluster form

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