<i>Ab Initio</i> Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-4.344301pt" id="M1" height="20.5251pt" version="1.1" viewBox="-0.0657574 -16.1808 66.2496 20.5251" width="66.2496pt"><g transform="matrix(.017,0,0,-0.017,0,0)"><path id="g190-72" d="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z"/></g><g transform="matrix(.017,0,0,-0.017,12.269,0)"><path id="g190-98" d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 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<div>Isosurface maps and orbital combinations of 3c–2e bonds in <svg height="13.9782pt" id="M236" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -10.7967 41.594 13.9782" width="41.594pt" 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="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z" id="g121-69"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="715" vert-adv-y="715"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,9.295,0)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 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432 494 370 665L339 656L132 132C98 43 84 37 20 28V0H238V28C162 35 154 45 175 108C188 150 203 192 219 237H432C454 176 474 122 487 83S491 36 428 28V0H673ZM418 280H234C265 362 296 450 328 535H330L418 280Z" id="g121-63"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="691" vert-adv-y="691"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,28.453,0)"><path d="M518 50L491 51C452 54 444 60 444 110V444C429 441 405 437 377 434C348 430 314 427 287 426V403L323 397C356 392 365 386 365 333V99C331 66 293 51 257 51C212 51 169 75 169 164V299C169 366 169 413 172 444C156 441 128 437 101 433C75 430 50 427 29 426V403L57 397C82 391 90 386 90 333V137C90 29 147 -12 214 -12C241 -12 262 -4 291 13S342 48 365 65V-6L371 -12C390 -7 415 1 441 8C468 15 496 21 518 24V50Z" id="g121-115"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="531" vert-adv-y="531"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,35.415,-5.741)"><path d="M556 236V289H56V236H556Z" id="g54-33"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="611" vert-adv-y="611"></glyph.data></g></svg> (<b>18</b>), Ga<sub>2</sub>Au (<b>21</b>), <svg height="13.9782pt" id="M237" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -10.7967 46.5404 13.9782" width="46.5404pt" 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="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z" id="g121-69"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="715" vert-adv-y="715"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,9.295,0)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 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transform="matrix(.0091,0,0,-0.0091,35.415,3.132)"><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(.0091,0,0,-0.0091,40.362,-5.741)"><path d="M556 236V289H56V236H556Z" id="g54-33"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="611" vert-adv-y="611"></glyph.data></g></svg> (<b>23</b>), Ga<sub>2</sub>Au<sub>2</sub> (<b>26</b>), <svg height="14.0924pt" id="M238" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -10.7967 46.5404 14.0924" width="46.5404pt" 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="M692 302H438V274C537 267 543 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id="g121-95"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="439" vert-adv-y="439"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,15.058,3.132)"><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,-0.013,20.005,0)"><path d="M673 0V28C608 34 594 43 563 129C499 303 432 494 370 665L339 656L132 132C98 43 84 37 20 28V0H238V28C162 35 154 45 175 108C188 150 203 192 219 237H432C454 176 474 122 487 83S491 36 428 28V0H673ZM418 280H234C265 362 296 450 328 535H330L418 280Z" id="g121-63"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="691" vert-adv-y="691"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,28.453,0)"><path d="M518 50L491 51C452 54 444 60 444 110V444C429 441 405 437 377 434C348 430 314 427 287 426V403L323 397C356 392 365 386 365 333V99C331 66 293 51 257 51C212 51 169 75 169 164V299C169 366 169 413 172 444C156 441 128 437 101 433C75 430 50 427 29 426V403L57 397C82 391 90 386 90 333V137C90 29 147 -12 214 -12C241 -12 262 -4 291 13S342 48 365 65V-6L371 -12C390 -7 415 1 441 8C468 15 496 21 518 24V50Z" id="g121-115"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="531" vert-adv-y="531"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,35.415,3.132)"><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 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116V202C628 261 632 266 692 274V302Z" id="g121-69"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="715" vert-adv-y="715"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,9.295,0)"><path d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 116 319C124 349 133 371 145 385C156 397 171 404 190 404C241 404 275 364 275 291V274C253 256 180 229 120 209C65 190 39 159 39 110C39 47 88 -12 159 -12C189 -12 237 25 277 52C282 35 288 21 301 8C312 -3 333 -12 348 -12L433 39ZM275 84C256 65 221 48 195 48C164 48 124 73 124 124C124 161 146 180 185 198C206 208 254 229 275 240V84Z" id="g121-95"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="439" vert-adv-y="439"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,15.058,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 317 408 376 408 465C408 569 328 635 237 635C178 635 131 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386 90 333V137C90 29 147 -12 214 -12C241 -12 262 -4 291 13S342 48 365 65V-6L371 -12C390 -7 415 1 441 8C468 15 496 21 518 24V50Z" id="g121-115"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="531" vert-adv-y="531"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,35.415,3.132)"><path d="M462 177V227H365V632H320C216 495 117 351 21 208V177H284V109C284 42 281 39 190 31V0H451V31C369 39 365 42 365 108V177H462ZM284 227H88C156 336 218 430 282 519H284V227Z" id="g58-50"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,40.362,-5.741)"><path d="M556 236V289H56V236H556Z" id="g54-33"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="611" vert-adv-y="611"></glyph.data></g></svg> (<b>35</b>), and Ga<sub>2</sub>Au<sub>4</sub> (<b>39</b>).</div>

Journal of Nanomaterials

fig6

Figure 6

Figure 6: <i>Ab Initio</i> Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-4.344301pt" id="M1" height="20.5251pt" version="1.1" viewBox="-0.0657574 -16.1808 66.2496 20.5251" width="66.2496pt"><g transform="matrix(.017,0,0,-0.017,0,0)"><path id="g190-72" d="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z"/></g><g transform="matrix(.017,0,0,-0.017,12.269,0)"><path id="g190-98" d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 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Journal of Nanomaterials

Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: and

Figure 6