Quantum chemical simulation of the electronic structure and chemical bonding in (6,6), (11,11) and (20,0)-like metal-boron nanotubes

Ivanovskaya, V. V.; Enjashin, A.N.; Sofronov, A. A.; Makurin, Yu. N.; Medvedeva, N. I.; Ivanovskiĭ, A. L.

doi:10.1016/s0166-1280(02)00696-6

Cited by 29 publications

(31 citation statements)

References 22 publications

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“…For example, the TiB 2 nanotubes show a hydrogen storage capacity of 5.5 wt% with binding energies of 0.2-0.6 eV [31]. However, these ideal materials have not been realized experimentally [32][33][34].…”

Section: Introductionmentioning

confidence: 99%

Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Zhou

Shen

et al. 2009

Nanotechnology

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One-dimensional AlN nanowires/tubes were exploited as hydrogen storage media. The adsorption of atomic and molecular hydrogen on AlN nanowires was investigated by using density functional theory computations. Hydrogen atoms prefer to adsorb on top of neighboring threefold-coordinated N and Al atoms in pairs. A hydrogen molecule, however, prefers to adsorb on top of threefold-coordinated Al atoms in the nanowire surface, with an adsorption energy of 0.21 eV. H(2) dissociation is exothermic in the surface of AlN nanowires, and the dissociation barrier is rather low (0.76 eV), indicating that chemisorption is a feasible route for hydrogen storage in AlN nanowires/tubes. A maximum 3.66 wt% of molecular and 2.44 wt% of atomic hydrogen can be stored in AlN nanowires/tubes.

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Section: Introductionmentioning

confidence: 99%

Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Zhou

Shen

et al. 2009

Nanotechnology

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“…14 This has prompted a number of theoretical studies focused on the physical and chemical properties of hypothetical nanotubes made from various layered materials. [15][16][17][18][19][20][21][22][23][24] Theoretical studies have also been conducted on nanotubes based on superconducting materials such as NbSe 2 , ͑Ref. 16͒, Ca͑Al x Si 1−x ͒ 2 , ͑Ref.…”

Section: Introductionmentioning

confidence: 99%

Small-radius clean and metal-doped boron carbide nanotubes: A density functional study

2006

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We present the results of ab initio density functional theory calculations of the atomic and electronic structure of small radius boron carbide nanotubes, and the effects of doping these tubes with Li and Cu atoms. We have found that undoped narrow tubes are more energetically favorable than the corresponding boron carbide strips. The effects of doping on the atomic and electronic structure of these tubes have been found to be dependent on the size and symmetry of the tubes, and the type of dopant atoms.

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“…10,12,13 Due to its open electron shell structure (one electron short of being half-filled), B can easily bind with transition metal atoms. Up to now, many metal-boron nanostructures have been predicted, including nanotubes [14][15][16][17] and nanosheets. [18][19][20] Especially in a planar metal-diboride structure, such as BeB 2 , B atoms form a hexagonal lattice like graphene and Be atoms provide the missing valence electrons.…”

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confidence: 99%

“…As such, the charge arrangements in the B layer are very similar to graphene, suggesting a high structural stability. [17] This metal doping mechanism can be extended to other metal-diboride systems, whose electronic properties can be turned by using different metals. [18][19][20] Experimentally, formation of multilayer MgB 2 sheets on Mg(0001) surface 21 and multilayer TiB 2 sheets at the interface of TiC and B 4 C have been reported.…”

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confidence: 99%