Large-scale quantum mechanical simulations of carbon nanowires

Menon, Madhu; Richter, Ernst; Raghavan, Padma; Teranishi, Keita

doi:10.1006/spmi.2000.0883

Cited by 7 publications

(4 citation statements)

References 12 publications

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“…32 The stability of the one-dimensional equivalent nanostructures, namely, diamond nanowires, both monolithic and in the form of hollow cylinders, also has been investigated thoroughly. [33][34][35][36][37] It has been demonstrated that the stability of these nanowires is a function of their diameter, their surface morphology, as well as the crystallographic direction of their principal axes. The above-mentioned studies refer to isolated nanocrystals [29][30][31][32] or practically infinitely long diamond nanowires.…”

Section: Introductionmentioning

confidence: 99%

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Analysis of diamond nanocrystal formation from multiwalled carbon nanotubes

et al. 2009

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A systematic analysis is presented of the nanocrystalline structures generated due to the intershell C-C bonding between adjacent concentric graphene walls of multiwalled carbon nanotubes ͑MWCNTs͒. The analysis combines a comprehensive exploration of the entire parameter space determined by the geometrical characteristics of the individual graphene walls comprising the MWCNT with first-principles density-functional theory calculations of intershell C-C bonding and structural relaxation by molecular-dynamics simulation of the resulting nanocrystalline structures. We find that these structures can provide seeds for the nucleation of the cubic-diamond and hexagonal-diamond phase in the form of nanocrystals embedded in the MWCNTs. The resulting lattice structure is determined by the chirality and relative alignment of adjacent graphene walls in the MWCNT. These crystalline phases are formed over the broadest range of nanotube diameters and for any possible combination of zigzag, armchair, or chiral configurations of graphene walls. The key parameter that determines the size of the generated nanocrystals is the chiral-angle difference between adjacent graphene walls in the MWCNT.

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Section: Introductionmentioning

confidence: 99%

“…The above-mentioned studies refer to isolated nanocrystals [29][30][31][32] or practically infinitely long diamond nanowires. [33][34][35][36][37] Here, we focus on the formation of diamond nanostructures consisting of diamond nanocrystals embedded into MWCNTs.…”

Section: Introductionmentioning

confidence: 99%

Analysis of diamond nanocrystal formation from multiwalled carbon nanotubes

et al. 2009

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confidence: 99%

“…[14] The possible reasons for this are that theoretical simulations did not consider nanowires larger than 4 nm in diameter and the effects of an amorphous carbon sheath on the stability of nanowires. [20] The synthesis of silicon nanowires which have the diamond structure can be further considered, where the preparation conditions are critically important for their crystalline orientation along their growth direction. [21 Preliminarily analysis of the orientation of synthesized silicon nanowires was undertaken by Cui et al [22] They suggested that the smallest Si nanowires prefer growth along the [110] direction, while larger nanowires are almost exclusively [111].…”

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confidence: 99%

Diamond Nanorods from Carbon Nanotubes

Gong²,

et al. 2004

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The synthesis of single‐crystalline diamond nanorods (with diameters of 4–8 nm and with lengths up to 200 nm) via the hydrogen plasma post‐treatment of multiwalled carbon nanotubes is described. The diamond nanorods (see Figure) are identified as having a core–sheath structure with the inner core being diamond crystal and the outer shell being composed of amorphous carbon. A growth mechanism for diamond nanorods is proposed.

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A Grid Computing Environment for Enabling Large Scale Quantum Mechanical Simulations

Dongarra

Raghavan

2000

Lecture Notes in Computer Science

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Large-scale quantum mechanical simulations of carbon nanowires

Cited by 7 publications

References 12 publications

Analysis of diamond nanocrystal formation from multiwalled carbon nanotubes

Analysis of diamond nanocrystal formation from multiwalled carbon nanotubes

Diamond Nanorods from Carbon Nanotubes

A Grid Computing Environment for Enabling Large Scale Quantum Mechanical Simulations

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