Structural Stability of Functionalized Silicene Nanoribbons with Normal, Reconstructed, and Hybrid Edges

<div>Gibbs free energy of (a) hydrogenated and (b) fluorinated edge ASiNRs as a function of chemical potential. The bottom inset axis represents the pressure (bar) of (a) molecular H<sub>2</sub> corresponding to <svg height="11.2432pt" id="M31" style="vertical-align:-5.28229pt" version="1.1" viewbox="-0.0498162 -5.96091 18.332 11.2432" width="18.332pt" 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="M538 96L524 119C492 88 454 63 446 63C439 63 434 70 440 101C463 223 491 341 518 448H508L433 422L401 276C355 192 240 56 188 56C163 56 154 89 163 133C184 233 207 338 235 443L230 448L152 424L58 17C40 -60 23 -143 23 -185C23 -241 42 -261 63 -261C92 -261 117 -241 125 -227L124 -221C109 -209 89 -165 89 -103C89 -55 96 -13 105 26H107C121 -3 134 -12 151 -12C172 -12 194 -5 221 16C279 61 330 124 384 194H386C381 159 377 141 368 105C343 3 363 -12 383 -12C416 -12 486 35 538 96Z" id="g113-234"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="555" vert-adv-y="555"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,6.89,3.132)"><path d="M738 650H471V617C551 612 559 606 559 524V368H218V524C218 606 227 612 305 617V650H38V617C123 612 131 606 131 524V126C131 44 124 38 41 33V0H310V33C226 38 218 44 218 126V321H559V126C559 44 551 38 463 33V0H737V33C654 38 646 44 646 126V524C646 606 654 612 738 617V650Z" id="g58-70"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="777" vert-adv-y="777"></glyph.data></g><g transform="matrix(.0065,0,0,-0.0065,13.961,5.233)"><path d="M452 139L416 148C386 81 373 77 319 77H141L282 220C372 312 414 373 414 464C414 569 332 635 240 635C181 635 132 609 101 574L42 493L70 467C98 506 143 562 209 562C280 562 324 515 324 435C324 347 261 272 197 197C148 139 89 84 34 29V0H417L452 139Z" id="g176-51"></path><glyph.data ascent="3439" descent="-2858" horiz-adv-x="494" vert-adv-y="494"></glyph.data></g></svg> and (b) molecular F<sub>2</sub> corresponding to <svg height="11.2432pt" id="M32" style="vertical-align:-5.28229pt" version="1.1" viewbox="-0.0498162 -5.96091 16.1672 11.2432" width="16.1672pt" 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="M538 96L524 119C492 88 454 63 446 63C439 63 434 70 440 101C463 223 491 341 518 448H508L433 422L401 276C355 192 240 56 188 56C163 56 154 89 163 133C184 233 207 338 235 443L230 448L152 424L58 17C40 -60 23 -143 23 -185C23 -241 42 -261 63 -261C92 -261 117 -241 125 -227L124 -221C109 -209 89 -165 89 -103C89 -55 96 -13 105 26H107C121 -3 134 -12 151 -12C172 -12 194 -5 221 16C279 61 330 124 384 194H386C381 159 377 141 368 105C343 3 363 -12 383 -12C416 -12 486 35 538 96Z" id="g113-234"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="555" vert-adv-y="555"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,6.89,3.132)"><path d="M502 500C497 551 492 613 491 650H43V617C122 612 130 606 130 521V129C130 45 122 38 41 33V0H319V33C227 38 217 45 217 129V305H319C411 305 413 295 427 225H461V421H427C414 357 411 348 319 348H217V580C217 609 219 612 250 612H330C401 612 423 605 439 578C452 557 458 539 467 496L502 500Z" id="g58-68"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="540" vert-adv-y="540"></glyph.data></g><g transform="matrix(.0065,0,0,-0.0065,11.804,5.233)"><path d="M452 139L416 148C386 81 373 77 319 77H141L282 220C372 312 414 373 414 464C414 569 332 635 240 635C181 635 132 609 101 574L42 493L70 467C98 506 143 562 209 562C280 562 324 515 324 435C324 347 261 272 197 197C148 139 89 84 34 29V0H417L452 139Z" id="g176-51"></path><glyph.data ascent="3439" descent="-2858" horiz-adv-x="494" vert-adv-y="494"></glyph.data></g></svg> when <svg height="9.16851pt" id="M33" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -8.96212 42.1252 9.16851" width="42.1252pt" 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="M620 675H597C578 656 570 650 541 650H144C112 650 104 653 94 675H72C59 618 42 552 23 493L53 491C71 534 88 564 105 585C124 608 144 615 238 615H290L197 121C182 40 174 34 88 28L82 0H361L367 28C275 34 266 38 281 121L374 615H441C522 615 543 608 553 583C562 560 566 531 565 493L597 494C603 551 612 629 620 675Z" id="g113-85"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="637" vert-adv-y="637"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.917,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="587" vert-adv-y="587"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,23.18,0)"><path d="M285 378C315 398 338 416 353 432C373 451 384 474 384 503C384 579 325 635 236 635H235C182 635 136 610 108 579L65 516L85 496C110 533 150 575 205 575C258 575 300 543 300 481C300 407 232 369 141 339L147 310C163 315 188 321 211 321C268 321 338 284 338 192C338 94 288 40 217 40C160 40 119 68 93 91C85 98 77 97 69 91C60 84 47 71 46 58C44 46 48 35 62 22C75 10 116 -12 162 -12C234 -12 424 62 424 224C424 297 373 359 285 376V378Z" id="g113-52"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,29.42,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z" id="g113-49"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,35.66,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z" id="g113-49"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g></svg> K.</div>

Journal of Nanomaterials

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Figure 3

Figure 3: Structural Stability of Functionalized Silicene Nanoribbons with Normal, Reconstructed, and Hybrid Edges 