Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters

<div>LDOS for <svg height="12.4535pt" id="M64" style="vertical-align:-3.16517pt" version="1.1" viewbox="-0.0498162 -9.28833 77.5334 12.4535" width="77.5334pt" 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="M682 0V33C615 38 603 49 571 134C507 305 441 494 378 665L343 655L136 136C101 48 86 41 22 33V0H246V33C170 41 161 50 183 112C196 152 209 192 224 232H441C461 176 478 126 493 87C504 49 499 41 433 33V0H682ZM425 279H242C273 363 303 448 335 533H337L425 279Z" id="g58-63"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.604,0)"><path d="M527 54L498 55C459 56 451 63 451 114V445C436 442 413 438 384 435C353 432 318 430 291 429V402L328 396C361 390 370 387 370 331V101C336 70 300 54 262 54C217 54 173 78 173 166V300C173 361 173 412 176 445C160 442 132 438 105 434C77 431 52 430 29 429V402L59 395C83 390 92 385 92 331V141C92 30 150 -12 218 -12C246 -12 266 -4 295 13C324 29 346 47 370 64V-6L376 -12C396 -7 421 1 448 8C476 15 504 21 527 24V54Z" id="g58-115"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="541" vert-adv-y="541"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,15.637,3.001)"><path d="M389 0V32C297 37 291 46 291 118V635C234 612 176 595 109 583V556L161 554C203 551 207 548 207 497V118C207 46 201 37 110 32V0H389Z" id="g58-47"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,20.069,3.001)"><path d="M290 377C321 398 342 415 358 430C379 451 389 475 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C113 529 154 573 208 573C263 573 303 542 303 482C303 409 233 371 141 341L149 308C165 313 190 319 215 319C272 319 341 284 341 193C342 97 293 43 222 43C162 43 123 71 96 94C89 101 80 101 70 94C61 87 47 73 46 60C44 48 49 36 62 23S118 -12 165 -12C238 -12 430 62 430 223C430 298 379 359 290 375V377Z" id="g58-49"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,25.032,0)"><path d="M309 -142C211 -61 151 99 151 271S210 601 309 683L288 710C141 611 75 451 75 272V271C75 90 141 -72 288 -169L309 -142Z" id="g50-41"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="358" vert-adv-y="358"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,29.686,0)"><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(.013,0,0,-0.013,38.644,0)"><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,-0.0091,45.638,3.001)"><path d="M290 377C321 398 342 415 358 430C379 451 389 475 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C113 529 154 573 208 573C263 573 303 542 303 482C303 409 233 371 141 341L149 308C165 313 190 319 215 319C272 319 341 284 341 193C342 97 293 43 222 43C162 43 123 71 96 94C89 101 80 101 70 94C61 87 47 73 46 60C44 48 49 36 62 23S118 -12 165 -12C238 -12 430 62 430 223C430 298 379 359 290 375V377Z" id="g58-49"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,50.584,0)"><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(.013,0,0,-0.013,57.046,0)"><path d="M384 109C349 76 310 59 268 59C197 59 123 113 120 245C240 248 367 259 384 262C403 266 407 275 407 296C407 376 338 451 254 451H253C201 451 148 425 105 378C65 334 39 272 39 203C39 88 112 -12 235 -12C266 -12 339 5 402 84L384 109ZM230 411C285 411 319 365 319 313C319 298 313 293 294 293C236 291 180 290 125 290C141 370 185 411 230 411Z" id="g58-99"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="434" vert-adv-y="434"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,62.688,3.001)"><path d="M290 377C321 398 342 415 358 430C379 451 389 475 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C113 529 154 573 208 573C263 573 303 542 303 482C303 409 233 371 141 341L149 308C165 313 190 319 215 319C272 319 341 284 341 193C342 97 293 43 222 43C162 43 123 71 96 94C89 101 80 101 70 94C61 87 47 73 46 60C44 48 49 36 62 23S118 -12 165 -12C238 -12 430 62 430 223C430 298 379 359 290 375V377Z" id="g58-49"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,67.634,0)"><path d="M283 271C283 451 220 610 70 710L48 683C146 603 207 443 207 271S149 -59 48 -142L70 -169C220 -67 283 90 283 271Z" id="g50-42"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="358" vert-adv-y="358"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,72.306,3.001)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 317 408 376 408 465C408 569 328 635 237 635C178 635 131 610 100 575L42 494L67 471C94 511 138 565 205 565C277 565 321 518 321 435C321 348 259 269 195 195C146 136 89 82 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g58-48"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg> nanodumbell; panel (TDOS) displays the total DOS and panels (I–III) display LDOS calculated in different regions. The discrete spectra are broadened by 0.02 eV Gaussian smearing width. The vertical line at <svg height="8.80314pt" id="M65" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -8.59674 29.9072 8.80314" width="29.9072pt" 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="M615 650H141L132 618C223 612 227 607 212 526L136 123C122 42 112 38 27 32L18 0H522C539 33 580 135 592 166L558 179C536 139 512 100 486 75C454 48 420 41 345 41C287 41 252 42 237 55C221 68 220 100 231 158L261 316H357C455 316 455 309 455 235H489L529 437H494C468 366 460 360 369 360H269L305 565C315 609 316 611 357 611H450C525 611 535 599 548 578C559 556 561 526 560 482L595 486L615 650Z" id="g50-70"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="639" vert-adv-y="639"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.775,0)"><path d="M556 331V384H55V331H556ZM556 140V193H55V140H556Z" id="g54-34"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="611" vert-adv-y="611"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,23.393,0)"><path d="M245 635C92 635 37 457 37 312C37 149 91 -12 244 -12C395 -12 449 166 449 312C449 469 395 635 245 635ZM243 598C332 598 358 454 358 312C358 173 334 26 245 26C158 26 128 174 128 313S152 598 243 598Z" id="g50-49"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg> denoted Fermi energy levels.</div>

Advances in Materials Science and Engineering

fig11

Figure 11

Figure 11: Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters 