Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach

Ruuska, Henna; Larsson, Karin

doi:10.1016/j.diamond.2006.04.016

Cited by 22 publications

(17 citation statements)

References 24 publications

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“…The contact angle value for a flat boron nitride film surface is much lower than 90°, which corresponds to the hydrophilicity of hexagonal boron nitride (hBN) and points unambiguously to the high surface energy of hBN. This conclusion agrees with the literature data on the surface energy of bulk boron nitride available only for cubic modification [8,9]. At the same time, the wetting of coatings with both long and short nano tubes corresponds to the superhydrophobic surface state, because the contact angles considerably exceed 150° and the roll off angles are below 15-20°2.…”

Section: Resultssupporting

confidence: 90%

“…At the same time, the issue of stability and the mechanism of the observed superhydrophobic surface state were not discussed in the above works. The present work discusses the regu larities of the wetting and superhydrophobicity mech anism for coatings based on nanotubes (NTs) of boron nitride (BNNT) with high surface energy [8][9] and shows the unique effect of self regeneration of the superhydrophobic state in such coatings both after their high temperature and hydrogen plasma treat ment.…”

Section: Introductionmentioning

confidence: 99%

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Superhydrophobic coatings based on boron nitride nanotubes: The mechanism of superhydrophobicity and self-regeneration of highly hydrophobic properties

et al. 2011

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The mechanism of superhydrophobicity is discussed for coatings based on boron nitride nano tubes, i.e., on a material with high surface energy. It is shown that the thermodynamic stability of the super hydrophobic state is related to a surface roughness determined by nanotube packing and a decrease in surface energy due to the adsorption of hydrocarbon contaminants. The phenomenon of self regeneration of highly hydrophobic properties is observed after the removal of organic impurities from the surface using different methods. The possibility for the cyclic switching of wettability from superhydrophobicity to hydrophilicity and back is demonstrated by successive coating treatment in plasma at a variation of its composition from atomic hydrogen plasma to methane plasma.

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Section: Resultssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Superhydrophobic coatings based on boron nitride nanotubes: The mechanism of superhydrophobicity and self-regeneration of highly hydrophobic properties

et al. 2011

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“…The origination of this large variation is not clear, but the large amounts of defects in the h‐BN film fabricated by pulsed‐laser deposition and magnetron sputtering may be an important factor . Although polar BN bonds result in a sizable local in‐plane dipole moment, there is no notable dipoles normal to the ideal h‐BN plane, in sharp contrast to the surface of cubic BN surface . The absence of normal dipoles makes the wettability of h‐BN surface comparable to that of graphene …”

Section: Introductionmentioning

confidence: 99%

Wettability of Supported Monolayer Hexagonal Boron Nitride in Air

Qiu

Liu

et al. 2016

Adv Funct Materials

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Hexagonal boron nitride (h‐BN), a wide band gap monolayer crystal with structure similar to graphene, is optically transparent with exceptionally high thermal and chemical stability, and should be ideal to serve as an atomically thin coating. However, limited by the challenges in fabricating h‐BN of high quality in large area, the wetting performance of h‐BN has seldom been studied. Here, it is shown that the water contact angle of freshly grown h‐BN film is nearly independent of the underlying materials as well as the h‐BN layer number, but increases gradually to a saturated stable value in air due to the spontaneous adsorption of airborne hydrocarbon. First‐principles calculations and molecular interaction modeling confirm that a monolayer h‐BN coating does efficiently tune the interaction of a water molecule with different substrates to a converging level. The saturated wettability of h‐BN coating is robust against variation of several factors, facilitating its practical applications.

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“…Brillouin zone sampling was set with the 9 × 9 × 1 k-point Monkhorst Pack grid meshes for all surfaces and with 9 × 9 × 3, 9 × 9 × 9, and 9 × 9 × 8 k-points for hBN, cBN, and Li 3 BN 2 bulks, respectively. For Perdew-Burke-Ernzerhof (PBE) calculations, the lattice constants used were as follows: a � 2.505Å and c � 6.601Å for hBN, a � 3.615Å for cBN, and a � 4.643Å and c � 5.259Å for Li 3 BN 2 [14,15]. Symmetrically repeated slabs were adopted to avoid artificial charge transfer.…”

Section: Methodsmentioning

confidence: 99%

“…However, the first-principle calculations based on the density functional theory became the most successful method and were applied widely in material calculations [12,13]. e most stable surface of cBN crystals has been reported in detail using the CASTEP code [14,15]. Meanwhile, the analysis about properties of (110) surfaces of cBN crystals has been discussed systematically [16].…”

Section: Introductionmentioning

confidence: 99%

The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation

Liang¹,

Xu²,

Lv³

et al. 2020

Journal of Chemistry

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To clarify the synthesis mechanism of cubic boron nitride (cBN) with catalysts at high temperature and high pressure, we calculate the surface energy of the main phases in the Li-N-B synthesis system using the first-principle method. Based on the density functional theory, the surface energy of low-index surfaces of cBN, hexagonal boron nitride (hBN), and lithium boron nitride (Li3BN2) at the cBN synthetic temperature of 1700 K and synthetic pressure of 5.0 GPa is calculated. The surface energy of the main low-index surfaces of cBN is σ (111) > σ (001) > σ (110), that of hBN is σ 10 1 ¯ 0 > σ 11 2 ¯ 0 > σ (0001), and that of Li3BN2 is σ (100) > σ (110) > σ (001). The energy orders of the main low-index surfaces were well contrary to the corresponding orders of the valence electron density of the low-index surfaces of cBN, hBN, and Li3BN2, which were calculated by the empirical electron theory (EET) of solids and molecules. The result shows that the calculation results in this paper are well consistent with the previous results of the EET theory and support for the results of the “direct transformation of hBN to cBN under the catalysis of Li3BN2” obtained by the EET theory.

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Surface reactivities of (111), (100), and (110) planes of c-BN: A quantum mechanical approach

Cited by 22 publications

References 24 publications

Superhydrophobic coatings based on boron nitride nanotubes: The mechanism of superhydrophobicity and self-regeneration of highly hydrophobic properties

Superhydrophobic coatings based on boron nitride nanotubes: The mechanism of superhydrophobicity and self-regeneration of highly hydrophobic properties

Wettability of Supported Monolayer Hexagonal Boron Nitride in Air

The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation

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