Boron in ab initio calculations

Boustani, İhsan; Quandt, Alexander

doi:10.1016/s0927-0256(97)00196-1

Cited by 49 publications

(41 citation statements)

References 18 publications

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“…In agreement with earlier studies 5,15,18 we expect them to flaten out and build up a smooth surface. Furthermore, we hypothesize an enhanced reactivity of small radius armchair BNTs in comparison to zigzag BNTs, which could be useful for embedding BNTs into polymers.…”

Section: Discussionsupporting

confidence: 92%

“…All of them are metallic, and we found that for a 16 atom supercell, the model with a simple up-and-down puckering will be the most stable one. Large quasiplanar boron clusters with a similar structure (B 22 , 4 B 48 , 15 and B 96 16 ) were already reported before. They may now be understood as a first indication for the onset of periodicity in finite layered boron systems, and thus they are an independent confirmation of the current structure model.…”

Section: Discussionsupporting

confidence: 75%

“…4,15,16 Using ab initio structural optimization methods for solid systems we could finally discriminate among different structure models for layered boron compounds and establish a simple model for a broad and stable BS.…”

Section: 11mentioning

confidence: 99%

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Broad boron sheets and boron nanotubes: Anab initiostudy of structural, electronic, and mechanical properties

2006

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Based on a numerical ab initio study, we discuss a structure model for a broad boron sheet, which is the analog of a single graphite sheet, and the precursor of boron nanotubes. The sheet has linear chains of sp hybridized σ bonds lying only along its armchair direction, a high stiffness, and anisotropic bonds properties. The puckering of the sheet is explained as a mechanism to stabilize the sp σ bonds. The anisotropic bond properties of the boron sheet lead to a two-dimensional reference lattice structure, which is rectangular rather than triangular. As a consequence the chiral angles of related boron nanotubes range from 0• to 90• . Given the electronic properties of the boron sheets, we demonstrate that all of the related boron nanotubes are metallic, irrespective of their radius and chiral angle, and we also postulate the existence of helical currents in ideal chiral nanotubes. Furthermore, we show that the strain energy of boron nanotubes will depend on their radii, as well as on their chiral angles. This is a rather unique property among nanotubular systems, and it could be the basis of a different type of structure control within nanotechnology.

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Section: Discussionsupporting

confidence: 92%

Section: Discussionsupporting

confidence: 75%

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Broad boron sheets and boron nanotubes: Anab initiostudy of structural, electronic, and mechanical properties

2006

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“…The cluster formation can easily be pictured starting from two basic units only, the pentagonal and hexagonal pyramids (9). Boron sheets and nanotubes then are composed of dovetailed hexagonal pyramids only, and they have been predicted to be metallic}like conductors (10,11). On the other hand, the convex and spherical clusters are basically composed of a combination of pentagonal (at least one) and hexagonal pyramids (6,12), and the study of the fusion of two and three B icosahedral units suggests that closed tubular structures could be formed inside hypothetical -boron quasicrystals (13,14).…”

Section: Introductionmentioning

confidence: 99%

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

Boustani

Quandt

Rubio

2000

Journal of Solid State Chemistry

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“…The unique property of these boron sheets is their electronic conductive character as opposed to the semiconductor one of aboron crystals, which has a direct band gap of 2.0 eV. 85 One of the most important studies on boron sheets was carried out by Pandey and coworkers 86 using ab initio first-principles methods. They investigated systematically various possible variations of boron sheets and found that the triangle composed sheets exhibit the highest stability, in complete agreement with our predictions.…”

Section: Boron Sheetsmentioning

confidence: 99%

Towards novel boron nanostructural materials

Boustani¹

Chemical Modelling

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Nanostructures are linked to many areas of science and technology. A cornerstone of our current research is the practical development of boron cluster-based, nanostructured Materials-by-Design. It is now possible to imagine and predictably model properties, synthesis procedures, manufacturing processes, and to functionally integrate engineering principles. Super-properties such as hardness, wear, coating, as a form of resistance to many attacks (e.g. corrosion), conductivity, spin and energy conversion/ storage, neutron protection and absorption, radiation shielding, armor, hardening, enforce, nanoenergetic, propulsion and glue materials, not to mention the boron neutron capture therapy in medicine, will benefit from the functionalization and industrialization of boron clusters and predicted nanostructures. The experimentally observed physical manifestations of a number of these clusters and nanostructures and related properties are consistent with our theoretical models. Early experiments have demonstrated the near-term viability of controlled synthesis for specific engineering properties.

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Boron in ab initio calculations

Cited by 49 publications

References 18 publications

Broad boron sheets and boron nanotubes: Anab initiostudy of structural, electronic, and mechanical properties

Broad boron sheets and boron nanotubes: Anab initiostudy of structural, electronic, and mechanical properties

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

Towards novel boron nanostructural materials

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