Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td class="align_left">Adsorption sites</td><td class="align_center"><svg height="11.9316pt" id="M49" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -8.6359 20.9655 11.9316" width="20.9655pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M442 39L431 68C420 63 406 57 394 57C377 57 359 71 359 118V301C359 353 349 393 314 424C291 443 261 451 230 451C171 438 107 401 79 381C59 366 46 355 46 340C46 316 72 295 91 295C106 295 117 303 122 319C131 350 139 371 152 384C163 397 178 404 197 404C246 404 281 365 281 293V278C260 262 186 232 124 213C69 194 41 161 41 112C41 47 92 -12 163 -12C195 -12 243 25 283 51C288 35 293 22 308 7C319 -4 339 -12 354 -12L442 39ZM281 87C262 68 226 51 199 51C169 51 129 74 129 126C129 162 151 181 190 198C211 208 259 229 281 240V87Z" id="g58-95"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="449" vert-adv-y="449"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,12.002,3.132)"><path d="M526 56L493 58C457 61 448 68 448 119V710C411 697 344 682 288 675V646C362 641 367 639 367 573V439C344 448 315 451 300 451C164 451 40 342 40 202C40 61 147 -12 227 -12C239 -12 266 -7 305 16L367 53V-12C427 10 505 21 526 26V56ZM367 88C342 69 306 54 271 54C207 54 133 111 133 229C133 373 219 409 264 409C301 409 342 394 367 359V88Z" id="g58-98"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="538" vert-adv-y="538"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.87,3.132)"><path d="M327 325C324 350 312 408 304 433C283 442 256 451 213 451C120 451 59 391 59 320C59 243 125 210 188 181C237 158 266 136 266 93C266 52 231 24 195 24C134 24 93 81 74 148L42 143C42 106 51 37 59 23C78 8 125 -12 177 -12C257 -12 345 35 345 127C345 198 292 234 216 264C171 283 131 305 131 348C131 387 156 416 195 416C243 416 277 378 297 317L327 325Z" id="g58-113"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="376" vert-adv-y="376"></glyph.data></g></svg> (eV)</td><td class="align_center"><svg height="12.584pt" id="M50" style="vertical-align:-3.29567pt" version="1.1" viewbox="-0.0498162 -9.28833 35.0763 12.584" width="35.0763pt" 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="M530 686C535 705 530 712 521 712C504 712 448 684 359 674L358 648H393C437 648 439 646 429 593L400 435C372 447 345 448 332 448C286 448 194 414 144 373C68 311 23 203 23 111C23 26 57 -12 91 -12C120 -12 147 3 188 29C227 54 290 102 341 170H343L322 71C308 6 320 -12 341 -12C373 -12 442 27 501 96L485 120C455 91 422 67 408 67C401 67 401 76 404 91C440 294 479 473 530 686ZM387 375L355 241C326 187 200 53 142 53C126 53 109 73 109 130C109 217 154 337 218 381C240 396 265 404 297 404S372 390 387 375Z" id="g113-101"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="555" vert-adv-y="555"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,7.15,3.132)"><path d="M618 181C565 77 513 26 413 26C264 26 151 150 151 336C151 486 240 625 407 625C516 625 573 582 600 475L634 483C627 540 622 581 613 638C585 643 518 665 435 665C211 665 46 526 46 315C46 158 157 -15 406 -15C480 -15 564 4 594 12C612 43 638 121 651 168L618 181Z" id="g58-65"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="673" vert-adv-y="673"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,13.42,3.132)"><path d="M262 451C169 451 38 375 38 210C38 98 121 -12 261 -12C360 -12 481 64 481 227C481 351 386 451 262 451ZM249 414C337 414 385 320 385 204C385 70 333 25 272 25C189 25 134 117 134 241C134 355 189 414 249 414Z" id="g58-109"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="519" vert-adv-y="519"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,18.143,3.132)"><path d="M300 253H71L57 198H286L300 253Z" id="g190-46"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="356" vert-adv-y="356"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,21.395,3.132)"><path d="M416 501L399 642C356 655 314 665 271 665C140 665 63 582 63 486C63 372 163 325 229 290C304 250 359 217 359 142C359 70 316 25 240 25C138 25 94 125 78 186L44 178C52 123 64 45 72 21C81 16 96 8 121 0S179 -15 220 -15C353 -15 445 68 445 176C445 289 350 335 270 375C191 414 143 449 143 520C143 572 177 627 253 627C340 627 366 556 382 495L416 501Z" id="g58-81"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="484" vert-adv-y="484"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,25.736,3.132)"><path d="M138 535C169 535 191 560 191 589C191 620 168 644 139 644S85 620 85 589C85 560 110 535 138 535ZM257 0V30C192 35 185 43 185 109V453C142 435 94 422 40 414V386C101 378 104 372 104 311V109C104 41 97 35 33 30V0H257Z" id="g58-103"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="275" vert-adv-y="275"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,28.238,3.132)"><path d="M618 181C565 77 513 26 413 26C264 26 151 150 151 336C151 486 240 625 407 625C516 625 573 582 600 475L634 483C627 540 622 581 613 638C585 643 518 665 435 665C211 665 46 526 46 315C46 158 157 -15 406 -15C480 -15 564 4 594 12C612 43 638 121 651 168L618 181Z" id="g58-65"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="673" vert-adv-y="673"></glyph.data></g></svg> (Å)</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td class="align_left">Bridge (B)</td><td class="align_center">−5.942</td><td class="align_center">1.621</td></tr><tr><td class="align_left">Top (T)</td><td class="align_center">−4.533</td><td class="align_center">2.146</td></tr><tr><td class="align_left">fcc-Hollow</td><td class="align_center">−6.281</td><td class="align_center">1.586</td></tr><tr><td class="align_left">hcp-Hollow</td><td class="align_center">−<b>6.677</b></td><td class="align_center">1.376</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

The adsorption energies at different adsorptive sites for the Co adatom on SiC.

Science and Technology of Nuclear Installations

tab2

Table 2

Table 2: Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study 