The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study

<table class="fixed-width table-group" id="tab2"><tr><td><table class="table"><colgroup><col style="width:3.24em"/><col style="width:4.62em"/><col style="width:4.90em"/><col style="width:7.96em"/></colgroup><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left">Type</td><td class="align_center"><svg height="11.8174pt" id="M95" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 17.9408 11.8174" width="17.9408pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M686 28C612 35 607 44 591 112C563 234 541 360 519 489L489 666L457 658L147 121C100 40 89 36 24 28L17 0H240L250 28C168 34 159 41 190 101L262 237H482C495 180 503 137 510 91C517 47 514 35 441 28L433 0H677L686 28ZM475 280H285L429 541H431L475 280Z" id="g113-66"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.244,3.132)"><path d="M782 650H541L536 618L564 614C597 609 604 600 584 574C535 508 486 451 437 395C394 473 361 533 343 575C331 605 335 610 375 615L400 618L407 650H156L147 618C222 612 230 608 267 537L375 330C277 214 186 117 163 96C108 43 97 38 27 32L18 0H265L274 32L251 35C204 41 202 47 224 80C264 138 327 213 397 293L504 80C520 48 516 42 472 36L440 32L433 0H707L716 32C627 38 622 43 581 121L455 361L629 548C685 606 696 610 775 618L782 650Z" id="g50-89"></path></g></svg>  (au)</td><td class="align_center"><svg height="9.32509pt" id="M96" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -6.14359 13.5825 9.32509" width="13.5825pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M213 67C239 136 257 225 255 300C253 353 242 447 164 447C112 447 54 389 41 319L67 309C90 362 117 377 134 377C184 377 189 277 190 239C193 153 164 43 146 -12H176C278 73 450 253 450 390C450 439 410 463 396 463C384 463 380 459 382 449C385 440 389 415 389 402C389 284 312 146 216 67H213Z" id="g185-47"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.902,3.132)"><path d="M782 650H541L536 618L564 614C597 609 604 600 584 574C535 508 486 451 437 395C394 473 361 533 343 575C331 605 335 610 375 615L400 618L407 650H156L147 618C222 612 230 608 267 537L375 330C277 214 186 117 163 96C108 43 97 38 27 32L18 0H265L274 32L251 35C204 41 202 47 224 80C264 138 327 213 397 293L504 80C520 48 516 42 472 36L440 32L433 0H707L716 32C627 38 622 43 581 121L455 361L629 548C685 606 696 610 775 618L782 650Z" id="g50-89"></path></g></svg> (<svg height="11.7978pt" id="M97" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -11.5914 17.1775 11.7978" width="17.1775pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M495 86L479 114C446 82 419 66 409 66C401 66 401 72 406 97C420 166 436 231 453 297C489 435 454 448 428 448C406 448 384 439 354 422C305 394 222 327 161 247H159L183 345C200 415 194 448 173 448C143 448 82 410 23 351L38 325C64 349 95 371 105 371C111 371 116 365 109 336L25 -4L31 -12C50 -4 77 3 107 9C119 69 132 122 145 168C197 254 321 381 370 381C387 381 393 374 378 305L329 95C309 17 320 -12 345 -12C372 -12 430 19 495 86Z" id="g113-111"></path></g><g transform="matrix(.0091,0,0,-0.0091,6.526,-5.741)"><path d="M556 236V289H56V236H556Z" id="g54-33"></path></g><g transform="matrix(.0091,0,0,-0.0091,12.086,-5.741)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z" id="g50-50"></path></g></svg>)</td><td class="align_center">rms of residuals</td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left"> <svg height="8.43779pt" id="M98" style="vertical-align:-0.04980946pt" version="1.1" viewbox="-0.0498162 -8.38798 18.8114 8.43779" width="18.8114pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M729 650H468V622C546 615 554 610 554 527V365H213V527C213 610 221 616 297 622V650H38V622C120 616 128 611 128 527V123C128 39 120 34 40 28V0H303V28C221 34 213 40 213 123V322H554V123C554 39 546 34 460 28V0H728V28C647 34 639 39 639 123V527C639 610 647 615 729 622V650Z" id="g121-70"></path></g></svg></td><td class="align_center">1.21302</td><td class="align_center">0.411598</td><td class="align_center">0.0043374</td></tr><tr><td class="align_left"> <svg height="8.55523pt" id="M99" style="vertical-align:-0.1672497pt" version="1.1" viewbox="-0.0498162 -8.38798 17.0498 8.55523" width="17.0498pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M631 18C609 24 585 35 559 65C534 91 514 117 478 169C448 214 406 281 389 313C462 346 516 399 516 485C516 545 490 590 449 616C412 641 363 650 290 650H42V622C120 615 128 612 128 527V125C128 40 120 34 38 28V0H300V28C221 34 212 40 212 125V284H244C295 284 312 272 329 244C359 195 395 133 430 84C475 19 516 -3 592 -7C603 -8 615 -8 627 -8L631 18ZM212 316V563C212 591 215 602 223 607C231 613 248 617 277 617C352 617 423 577 423 469C423 415 407 375 368 345C343 324 310 316 260 316H212Z" id="g121-80"></path></g></svg></td><td class="align_center">2.72623</td><td class="align_center">0.904724</td><td class="align_center">0.0024021</td></tr><tr><td class="align_left"> <svg height="8.81621pt" id="M100" style="vertical-align:-0.04980946pt" version="1.1" viewbox="-0.0498162 -8.7664 16.8672 8.81621" width="16.8672pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M592 498C586 556 582 629 581 675H560C545 656 537 650 510 650H115C87 650 74 652 60 675H40C38 620 33 555 28 495H57C69 539 77 568 89 585C102 607 122 616 205 616H267V123C267 44 259 34 168 28V0H454V28C360 34 352 44 352 123V616H422C498 616 514 608 531 584C542 568 552 543 562 495L592 498Z" id="g121-82"></path></g></svg></td><td class="align_center">1.13531</td><td class="align_center">0.083672</td><td class="align_center">0.0206053</td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Exponential fitting for <span class="nowrap"><svg height="8.43779pt" id="M92" style="vertical-align:-0.04980946pt" version="1.1" viewbox="-0.0498162 -8.38798 10.095 8.43779" width="10.095pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M729 650H468V622C546 615 554 610 554 527V365H213V527C213 610 221 616 297 622V650H38V622C120 616 128 611 128 527V123C128 39 120 34 40 28V0H303V28C221 34 213 40 213 123V322H554V123C554 39 546 34 460 28V0H728V28C647 34 639 39 639 123V527C639 610 647 615 729 622V650Z" id="g121-70"></path></g></svg>,</span> <span class="nowrap"><svg height="8.55523pt" id="M93" style="vertical-align:-0.1672497pt" version="1.1" viewbox="-0.0498162 -8.38798 8.33339 8.55523" width="8.33339pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M631 18C609 24 585 35 559 65C534 91 514 117 478 169C448 214 406 281 389 313C462 346 516 399 516 485C516 545 490 590 449 616C412 641 363 650 290 650H42V622C120 615 128 612 128 527V125C128 40 120 34 38 28V0H300V28C221 34 212 40 212 125V284H244C295 284 312 272 329 244C359 195 395 133 430 84C475 19 516 -3 592 -7C603 -8 615 -8 627 -8L631 18ZM212 316V563C212 591 215 602 223 607C231 613 248 617 277 617C352 617 423 577 423 469C423 415 407 375 368 345C343 324 310 316 260 316H212Z" id="g121-80"></path></g></svg>,</span> and <svg height="8.81621pt" id="M94" style="vertical-align:-0.04980946pt" version="1.1" viewbox="-0.0498162 -8.7664 8.15071 8.81621" width="8.15071pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M592 498C586 556 582 629 581 675H560C545 656 537 650 510 650H115C87 650 74 652 60 675H40C38 620 33 555 28 495H57C69 539 77 568 89 585C102 607 122 616 205 616H267V123C267 44 259 34 168 28V0H454V28C360 34 352 44 352 123V616H422C498 616 514 608 531 584C542 568 552 543 562 495L592 498Z" id="g121-82"></path></g></svg> graphene nanoislands.</div>

Advances in Condensed Matter Physics

tab2

Table 2

Table 2: The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study 