Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study

<table>(a) Cross-section of the hexagonal unit cell for the (<svg height="13.075" id="M12" style="vertical-align:-1.76814pt" version="1.1" viewbox="0 0 22.262501 13.075" width="22.262501" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,13.075)">
<g transform="translate(72,-61.54)">
<text transform="matrix(1,0,0,-1,-71.95,63.35)">
<tspan style="font-size: 12.50px; " x="0" y="0">5</tspan>
<tspan style="font-size: 12.50px; " x="6.2515001" y="0">,</tspan>
<tspan style="font-size: 12.50px; " x="11.452748" y="0">5</tspan>
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</svg>) nanotube in periodic boundary condition (PBC) calculations, given by blue hashed lines. (b) Side-view of the nanotube along the tube axis (the <svg height="7.1875" id="M13" style="vertical-align:-0.13794pt" version="1.1" viewbox="0 0 7.3874998 7.1875" width="7.3874998" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,7.1875)">
<g transform="translate(72,-66.25)">
<text transform="matrix(1,0,0,-1,-71.95,66.44)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑐</tspan>
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</svg> vector). Its supercell was given by blue-hashed lines.</table>

Journal of Nanomaterials

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Figure 2

Figure 2: Properties of Reaction Intermediates from Unzipping Nanotubes via the Diketone Formation: A Computational Study 