<i>Ab initio</i>density functional investigation of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>24</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>clusters: Rings, tubes, planes, and cages

Chacko, Sajeev; Kanhere, D. G.; Boustani, İhsan

doi:10.1103/physrevb.68.035414

Cited by 113 publications

(89 citation statements)

References 26 publications

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“…We also have studied some clusters. Figure 1 shows the double-ring structures for B 24 and B 32 [14,15] along with clusters constructed by us. The new B 24 cluster with a hexgon hole is less favorable by 0.08 eV/atom while the B 32 is more favorable by 0.03 eV/atom than the corresponding doublering.…”

Section: Flat Triangular Buckled Triangularmentioning

confidence: 99%

“…The hexagonal graphitic BS was found to be unstable [11,18]. Based on extensive theoretical studies of boron clusters [11,12,13,14,15], an Aufbau principle was proposed whereby the most stable structures should be composed of buckled triangular motifs [12] . Experiments on small clusters of 10-15 atoms support this view [16].…”

mentioning

confidence: 99%

“…The hexagonal sheet is unstable with respect to in-plane shear, so we obtain the values in Table I by maintaining hexagonal symmetry while optimizing the bond length. The [14,15]. Gray balls are boron atoms, and gray "bonds" are drawn between nearest neighbors.…”

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Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

2007

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We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are more likely to be the precusors of boron nanotubes. We describe a simple and clear picture of electronic bonding in boron sheets and highlight the importance of three-center bonding and its competition with two-center bonding, which can also explain the stability of recently discovered boron fullerenes. Our findings call for reconsideration of the literature on boron sheets, nanotubes and clusters.PACS numbers: 73.63.Fg All boron nanotubes (BNT), regardless of diameter or chirality, are predicted to be metallic and have large densities of states (DOS) at their Fermi energies (E F ) [1]. In contrast, carbon nanotubes (CNT) can be semiconductors or metals with small DOS at their E F . Metallic CNT are used widely to study one-dimensional (1D) electronics [2,3] and are superconducting at low temperatures [4,5]. Due to the larger DOS, BNT should be better metallic systems for 1D electronics and may have higher superconducting temperatures than CNT.Recent experiments have fabricated boron nanotubular structures both as small clusters [6] and long, 1D geometries [7]. Understanding the properties of BNT is crucial for realizing their applications. For CNT, it has been fruitful to study two-dimensional (2D) graphene: e.g., many properties of CNT are derived directly from graphene [8,9]. For boron, however, no 2D planar structure exists in its crystals which are built from B 12 icosahedra [10]. Researchers have proposed several 2D boron sheets (BS). The hexagonal graphitic BS was found to be unstable [11,18]. Based on extensive theoretical studies of boron clusters [11,12,13,14,15], an Aufbau principle was proposed whereby the most stable structures should be composed of buckled triangular motifs [12] . Experiments on small clusters of 10-15 atoms support this view [16]. A recent study of many possible sheet structures found, again, the buckled triangular arrangement to be most favorable [17]. Hence, 2D triangular BS have been studied and used to construct BNT [18,19,20].In this Letter, we present a class of boron sheets that are more stable than the currently accepted ones. We describe their structures, energetics, electronic states, and provide a clear picture of the nature of their bonding that clarifies their stability. We also show that clusters with these structures are competitive with or more favorable than those considered to date. Our findings have important consequences for understanding and interpreting the properties of these systems. For example, the unusual stability of B 80 fullerenes [21] can be explained by our bonding picture. Hence, in our view, it is necessary to reconsider previous work in this general field.We use Density Functional Theory [22,23] within the ab initio supercell planewave pseudopotential total energy approach [24]. Calculations are done by PARATEC [25]. We use both the local density approximation (LDA) [23,26] and the generalize...

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Section: Flat Triangular Buckled Triangularmentioning

confidence: 99%

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Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

2007

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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.…”

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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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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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Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density andDFTStudy

Rahane,

Agarwal,

Saha

et al. 2024

Electron Density

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Ab initiodensity functional investigation ofB24clusters: Rings, tubes, planes, and cages

Cited by 113 publications

References 26 publications

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets

An ab initio investigation of boron nanotube in ringlike cluster form

Stabilization of Boron and Carbon Clusters with Transition Metal Coordination – An Electron Density andDFTStudy

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