DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets

<div>Optimized <svg height="9.89089pt" id="M32" style="vertical-align:-0.2129898pt" version="1.1" viewbox="-0.0498162 -9.6779 13.0051 9.89089" width="13.0051pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0135,0,0,-0.0135,0,0)"><path d="M452 333C452 398 425 448 375 448C329 448 235 404 140 292H138L229 683C233 701 234 712 225 712C208 712 149 686 66 677L64 652H97C135 652 140 651 129 598L38 167C23 96 29 57 44 33C60 7 98 -12 132 -12C169 -12 232 3 290 41C383 102 452 223 452 333ZM365 316C365 199 308 87 239 49C221 39 200 35 183 35C137 35 99 70 112 163C116 191 123 215 129 233C190 316 290 392 330 392C348 392 365 372 365 316Z" id="g113-99"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="469" vert-adv-y="469"></glyph.data></g><g transform="matrix(.0135,0,0,-0.0135,6.358,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z" id="g113-50"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g></svg> bond lengths (in angstroms) of neutral 7 × 7 and its radical cation 7 × 7<sup>•+</sup>. Hydrogen atoms omitted for clarity.</div>

Advances in Materials Science and Engineering

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Figure 4

Figure 4: DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets 