Atomistic Modeling of Gas Adsorption in Nanocarbons

<table>Transmission functions of various tubes with two hydrogen atoms adsorbed. The blue (red) solid lines are obtained with <svg height="15.2875" id="M166" style="vertical-align:-3.50804pt" version="1.1" viewbox="0 0 77.262497 15.2875" width="77.262497" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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q56 202 87 347q7 33 -3 33q-8 0 -31.5 -17.5t-41.5 -35.5l-12 28q42 45 84 72t63 27q44 0 10 -124l-20 -75h2q92 121 193 178q36 21 64 21q62 0 28 -159l-8 -37h2q50 67 103.5 112t94.5 65q39 19 62 19q60 0 23 -156l-45 -189q-9 -39 2 -39q17 0 71 49z" id="x1D45A"></path></g><g transform="matrix(.017,-0,0,-.017,44.259,10.862)"><path d="M535 323h-483v50h483v-50zM535 138h-483v50h483v-50z" id="x3D"></path></g><g transform="matrix(.017,-0,0,-.017,58.946,10.862)"><path d="M285 378v-2q65 -13 102 -54.5t37 -97.5q0 -57 -30.5 -104.5t-74 -75t-85.5 -42t-72 -14.5q-31 0 -59.5 11t-40.5 23q-19 18 -16 36q1 16 23 33q13 10 24 0q58 -51 124 -51q55 0 88 40t33 112q0 64 -39 96.5t-88 32.5q-29 0 -64 -11l-6 29q77 25 118 57.5t41 84.5
q0 45 -26.5 69.5t-68.5 24.5q-67 0 -120 -79l-20 20l43 63q51 56 127 56h1q66 0 107 -37t41 -95q0 -42 -31 -71q-22 -23 -68 -54z" id="x33"></path></g><g transform="matrix(.017,-0,0,-.017,67.106,10.862)"><path d="M570 304q0 -108 -87 -199q-40 -42 -94.5 -74t-105.5 -43q-41 0 -65 11l-29 -141q-9 -45 -1.5 -58t45.5 -16l26 -2l-5 -29l-241 -10l4 26q51 10 67.5 24t26.5 60l113 520q-54 -20 -89 -41l-7 26q38 28 105 53l11 49q20 25 77 58l8 -7l-17 -77q39 14 102 14q82 0 119 -36
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<g transform="matrix(.017,-0,0,-.017,.062,10.862)"><path d="M495 86q-46 -47 -87 -72.5t-63 -25.5q-43 0 -16 107l49 210q7 34 8 50.5t-3 21t-13 4.5q-35 0 -109.5 -72.5t-115.5 -140.5q-21 -75 -38 -159q-50 -10 -76 -21l-6 8l84 340q8 35 -4 35q-17 0 -67 -46l-15 26q44 44 85.5 70.5t64.5 26.5q35 0 10 -103l-24 -98h2
q42 56 97 103.5t96 71.5q46 26 74 26q9 0 16 -2.5t14 -11.5t9.5 -24.5t-1 -44t-13.5 -68.5q-30 -117 -47 -200q-4 -19 -3.5 -25t6.5 -6q21 0 70 48z" id="x1D45B"></path></g><g transform="matrix(.017,-0,0,-.017,12.37,10.862)"><path d="M535 230h-483v50h483v-50z" id="x2212"></path></g><g transform="matrix(.017,-0,0,-.017,26.122,10.862)"><path d="M766 88q-40 -45 -83.5 -72.5t-63.5 -27.5q-39 0 -16 103l49 224q15 68 -10 68q-36 0 -112.5 -78.5t-105.5 -133.5q-27 -101 -38 -165q-35 -4 -77 -18l-6 6q42 153 70 288q12 55 10 78t-19 23q-38 0 -114 -80.5t-101 -131.5q-24 -68 -41 -165q-36 -3 -76 -18l-8 6
q56 202 87 347q7 33 -3 33q-8 0 -31.5 -17.5t-41.5 -35.5l-12 28q42 45 84 72t63 27q44 0 10 -124l-20 -75h2q92 121 193 178q36 21 64 21q62 0 28 -159l-8 -37h2q50 67 103.5 112t94.5 65q39 19 62 19q60 0 23 -156l-45 -189q-9 -39 2 -39q17 0 71 49z" id="x1D45A"></path></g><g transform="matrix(.017,-0,0,-.017,42.372,10.862)"><path d="M535 138h-247l-72 -237l-55 17l67 220h-176v50h192l41 135h-233v50h248l73 237l54 -17l-67 -220h175v-50h-190l-41 -135h231v-50z" id="x2260"></path></g><g transform="matrix(.017,-0,0,-.017,55.172,10.862)"><path d="M285 378v-2q65 -13 102 -54.5t37 -97.5q0 -57 -30.5 -104.5t-74 -75t-85.5 -42t-72 -14.5q-31 0 -59.5 11t-40.5 23q-19 18 -16 36q1 16 23 33q13 10 24 0q58 -51 124 -51q55 0 88 40t33 112q0 64 -39 96.5t-88 32.5q-29 0 -64 -11l-6 29q77 25 118 57.5t41 84.5
q0 45 -26.5 69.5t-68.5 24.5q-67 0 -120 -79l-20 20l43 63q51 56 127 56h1q66 0 107 -37t41 -95q0 -42 -31 -71q-22 -23 -68 -54z" id="x33"></path></g><g transform="matrix(.017,-0,0,-.017,63.332,10.862)"><path d="M570 304q0 -108 -87 -199q-40 -42 -94.5 -74t-105.5 -43q-41 0 -65 11l-29 -141q-9 -45 -1.5 -58t45.5 -16l26 -2l-5 -29l-241 -10l4 26q51 10 67.5 24t26.5 60l113 520q-54 -20 -89 -41l-7 26q38 28 105 53l11 49q20 25 77 58l8 -7l-17 -77q39 14 102 14q82 0 119 -36
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</svg>). The black dashed line is the transmission function of a pure CNT. From [<a href="/journals/jnm/2012/152489/#B56">56</a>]; copyright 2008 by the American Physical Society.</table>

Journal of Nanomaterials

Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 26