DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets

<div>Optimized <svg height="9.89089pt" id="M33" 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="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z" id="g113-51"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g></svg> bond lengths (in angstroms) for both 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 5

Figure 5: DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets 