Structural stability of hydrogenated (100) surface of cubic boron nitride in comparison with diamond

Komatsu, Shojiro; Yarbrough, Walter A.; Moriyoshi, Yusuke

doi:10.1063/1.365376

Cited by 22 publications

(25 citation statements)

References 67 publications

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“…13 The basic principle and problems in applying this method to BN clusters were reported in detail previously. 16 The nitrogen surface was investigated here because it proved to be chemically inert and to survive boron surface in CVD of sp 3 -bonded BN ͑Ref. We replaced nine of the surface hydrogen atoms with BH 3 · on the cluster facets other than the ͑001͒ in order to establish the charge neutrality of the whole cluster that was found to be necessary for the stability of sp 3 -bonded structure.…”

Section: Resultsmentioning

confidence: 99%

Electron field emission in air at an atmospheric pressure from sp3-bonded 5H-BN microcones

Komatsu

Ohta

Tanaka

et al. 2007

Journal of Applied Physics

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Electron field emission from boron nitride nanofilm and its application to graphite nanofiber Electron field emission ͑eFE͒ from sp 3 -bonded 5H-BN films proved to take place in air at an atmospheric pressure. The eFE started at relatively low electric field ͑E͒ of 7.5 V / m and was reproducible. The eFE in air obeyed the Fowler-Nordheim equation for quantum mechanical tunneling. The BN films with self-organized microcone emitters were prepared by chemical vapor deposition from B 2 H 6 +NH 3 + Ar plasma where 193 nm excimer laser irradiated the growing film surface. The laser activates the growth reactions photochemically and induces the cone-shape formation. The eFE from the same sample observed in vacuum showed the threshold E below 1 V/m. These excellent eFE properties are considered to originate from geometrical field enhancement by the microcone shape and the decrease of work function due to the surface electric dipole moment layer ͑4.3 eV, estimated by molecular orbital method͒. This atmospheric eFE combined with the robustness of BN may open a wide range of applications.

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Section: Resultsmentioning

confidence: 99%

Electron field emission in air at an atmospheric pressure from sp3-bonded 5H-BN microcones

Komatsu

Ohta

Tanaka

et al. 2007

Journal of Applied Physics

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“…The N atoms were then moved slightly outward and the B atoms were moved slightly inward from the tube center to make a buckled BNNT, which is consistent with previous ab initio calculations on BNNT geometries. , We obtained geometry-optimized structures for the BNNTs by the AM1 semiempirical method using Gaussian 03 . For BNNT geometries, the AM1 method reproduces the large cubic BN cluster in good agreement with the experimental structure . The specifications of BNNTs are given in detail in Supporting Information.…”

Section: Methodsmentioning

confidence: 97%

“…37 For BNNT geometries, the AM1 method reproduces the large cubic BN cluster in good agreement with the experimental structure. 38 The specifications of BNNTs are given in detail in Supporting Information.…”

Section: Molecular Models 211 Molecular Models Of Bnntsmentioning

confidence: 99%

Interactions between Polymers and Single-Walled Boron Nitride Nanotubes: A Molecular Dynamics Simulation Approach

Nasrabadi

Foroutan

2010

J. Phys. Chem. B

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In this work, we used a molecular dynamics (MD) simulation approach to investigate the interfacial binding of boron nitride nanotubes (BNNTs) with poly[m-phenylenevinylene-co-(2,5-dioctyloxy-p-phenylenevinylene)] (PmPV), polystyrene (PS), and polythiophene (PT). Quantum partial charges of BNNT-polymer composites were determined by density functional theory (DFT) calculations and then included in MD simulations. The interaction energy between nanotubes and polymer molecules was computed, and the morphology of polymers stacked onto the surface of the nanotubes was investigated based on the dihedral angle (θ). Our results confirm that the interaction energy is strongly influenced by the specific monomer structure of polymer and nanotube radius, but the influence of temperature is likely negligible. Among the investigated polymers, PT possesses the strongest adhesion to the BNNTs, followed by PmPV and PS. Moreover, the comparison of our results for BNNT-polymer composities with those of the similar carbon nanotube (CNT)-polymer composites reveals that the BNNT-polymer interactions are much stronger, which is the most important result of this work. This finding is also in good agreement with recent experimental observations. The higher values of interaction energy of BNNT-polymer composites suggest that the BNNTs could be more efficient nanofillers than the CNTs for nanocomposite reinforcement applications.

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“…Generally, the Gibbs' free energy is expressed as a function of radius r, pressure P, and temperature T, under the low pressure gas phase, as shown in Equation 2. [37,38] DG(r,P,…”

Section: Resultsmentioning

confidence: 99%

A Nanothermodynamic Analysis of Cubic Boron Nitride Nucleation upon Chemical Vapor Deposition

Wang¹,

Liu²,

Yang³

2004

Chemical Vapor Deposition

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Based on a boron nitride thermodynamic equilibrium phase diagram, a nanothermodynamic analysis was proposed, with respect to the effect of nanometer-size-induced additional pressure on the Gibbs' free energy of critical nuclei and the phase transition of hexagonal boron nitride (h-BN) to cubic boron nitride (c-BN), to elucidate nucleation of c-BN during chemical vapor deposition (CVD). Notably, the analysis showed that the effect of surface tension induced by the nanometer-size curvature of critical nuclei could drive the metastable phase region of c-BN nucleation into the stable phase region of the boron nitride phase diagram; consequently, c-BN nucleation would occur prior to h-BN nucleation in the competing growth of c-BN and h-BN upon CVD.

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Structural stability of hydrogenated (100) surface of cubic boron nitride in comparison with diamond

Cited by 22 publications

References 67 publications

Electron field emission in air at an atmospheric pressure from sp3-bonded 5H-BN microcones

Electron field emission in air at an atmospheric pressure from sp3-bonded 5H-BN microcones

Interactions between Polymers and Single-Walled Boron Nitride Nanotubes: A Molecular Dynamics Simulation Approach

A Nanothermodynamic Analysis of Cubic Boron Nitride Nucleation upon Chemical Vapor Deposition

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