Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

<div>Density of electronic states (blue) and conductance (red, in units of <svg height="14.8231pt" id="M62" style="vertical-align:-3.2956pt" version="1.1" viewbox="-0.0498162 -11.5275 57.5507 14.8231" width="57.5507pt" 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="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z" id="g113-72"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="684" vert-adv-y="684"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.827,3.132)"><path d="M245 635C92 635 37 457 37 312C37 148 92 -12 244 -12C395 -12 449 165 449 312C449 469 394 635 245 635ZM243 598C332 598 358 454 358 312C358 172 334 26 245 26C158 26 128 174 128 313S151 598 243 598Z" id="g58-46"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,17.405,0)"><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,-0.013,28.668,0)"><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="g121-48"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,34.908,0)"><path d="M391 364C391 409 353 448 295 448C249 448 198 426 152 393C65 331 23 225 23 139C23 14 96 -12 146 -12C198 -12 280 9 367 101L351 124C300 78 242 48 194 48C129 48 109 107 109 162V191C208 213 391 266 391 364ZM313 350C313 305 268 261 113 223C132 334 187 381 217 398C227 404 244 405 261 405C290 405 313 385 313 350Z" id="g113-102"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="414" vert-adv-y="414"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,40.29,-5.741)"><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><g transform="matrix(.013,0,0,-0.013,45.237,0)"><path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="412" vert-adv-y="412"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,50.598,0)"><path d="M499 88L487 113C459 86 422 65 413 65C403 65 403 74 409 98L461 318C487 426 460 448 431 448C408 448 383 441 352 424C305 398 223 344 157 257H155L243 674C249 702 249 712 240 712C227 712 170 680 87 673L82 648H117C155 648 162 644 150 590L23 -4L30 -12C55 -4 81 3 105 8C113 53 131 150 143 187C199 281 323 387 372 387C390 387 393 369 380 311L328 86C313 19 319 -12 347 -12C379 -12 442 24 499 88Z" id="g113-105"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="516" vert-adv-y="516"></glyph.data></g></svg>) of the infinite cubane-based chains for the pristine case (a) and for the COOH- and NO-functionalized cases ((b) and (c), resp.).</div>

Advances in Condensed Matter Physics

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Figure 4

Figure 4: Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport 