Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings

Mukhopadhyay, Saikat; He, Haying; Pandey, Ravindra; Yap, Yoke Khin; Boustani, İhsan

doi:10.1088/1742-6596/176/1/012028

Cited by 35 publications

(35 citation statements)

References 43 publications

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“…Borophene-a one-atom-thick sheet of boron-is one of the most promising nanomaterials [1]. Most all-boron quasi-planar clusters and nanosurfaces, including nanosheets, constructed of triangular atomic rings, which Ihsan Boustani et al predicted theoretically in 1994 and the following years (quasi-planar clusters [2], nanotubes [2][3][4][5], nanotube-to-sheet transitions [6], and sheets [5,7]), are now experimentally confirmed (quasi-planar clusters [8][9][10], nanotubes [11][12][13], nanotube-to-sheet transitions [14,15], and sheets [16,17]). However, an isolated regular boron icosahedron is an electron-deficient structure-the total number of valence electrons of 12 boron atoms is not sufficient to fill all the covalent bonding orbitals corresponding to such a cage-molecule.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure of Boron Flat Holeless Sheet

Chkhartishvili

Murusidze

Becker³

2019

Condensed Matter

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The electronic band structure, namely energy band surfaces and densities-of-states (DoS), of a hypothetical flat and ideally perfect, i.e., without any type of holes, boron sheet with a triangular network is calculated within a quasi-classical approach. It is shown to have metallic properties as is expected for most of the possible structural modifications of boron sheets. The Fermi curve of the boron flat sheet is found to be consisted of 6 parts of 3 closed curves, which can be approximated by ellipses representing the quadric energy-dispersion of the conduction electrons. The effective mass of electrons at the Fermi level in a boron flat sheet is found to be too small compared with the free electron mass m 0 and to be highly anisotropic. Its values distinctly differ in directions Γ–K and Γ–M: m Γ – K / m 0 ≈ 0.480 and m Γ – M / m 0 ≈ 0.052 , respectively. The low effective mass of conduction electrons, m σ / m 0 ≈ 0.094 , indicates their high mobility and, hence, high conductivity of the boron sheet. The effects of buckling/puckering and the presence of hexagonal or other type of holes expected in real boron sheets can be considered as perturbations of the obtained electronic structure and theoretically taken into account as effects of higher order.

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Section: Introductionmentioning

confidence: 99%

“…Obviously, most of them are expected to be (semi)metallic. At the moment, a number of different atomic geometries for quasi-planar boron sheets are theoretically proposed [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of Boron Flat Holeless Sheet

Chkhartishvili

Murusidze

Becker³

2019

Condensed Matter

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“…There is a growing interest in exploring the structure and energetics of pure boron clusters, [4][5][6][7][8] boron tubes with widths on the nanometer scale, [9][10][11][12][13][14] and boron-containing molecules [15] because they are expected to have wide-ranging applications. It has been proposed that the most stable structure of B 20 is a double-ring tubular structure, which can be considered as the embryo of the single-walled boron nanotubes (BNTs). [5] The BNT was originally predicted by I. Boustani and A. Quandt.…”

Section: Introductionmentioning

confidence: 99%

A New Class of Boron Nanotube

Wang

Liu

2009

ChemPhysChem

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The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals. Our theoretic results show that the stable boron sheet remains flat and is metallic. There are bands similar to the pi-bands in graphite near the Fermi level. Stable nanotubes with various diameters and chiral vectors can be rolled from the sheet. Within our study, only the thin (8, 0) nanotube with a band gap of 0.44 eV is semiconducting, while all the other thicker boron nanotubes are metallic, independent of their chirality. It indicates the possibility, in the design of nanodevices, to control the electronic transport properties of the boron nanotube through the diameter.

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“…From C 80 to B 100 : Novel boron fullerene B 100 was recently predicted by Mukhopadhyay et al 109 It should be more stable than B 80 predicted by Yakobson and co-workers, 108 and more stable than B 96 isomers. 21 It was developed from C 80 fullerene, which has 12 pentagons and 30 hexagons.…”

Section: Boron Fullerenesmentioning

confidence: 91%

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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Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings

Cited by 35 publications

References 43 publications

Electronic Structure of Boron Flat Holeless Sheet

Electronic Structure of Boron Flat Holeless Sheet

A New Class of Boron Nanotube

Towards novel boron nanostructural materials

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