Mechanical and Electronic Properties of XC6 and XC12
Abstract
:1. Introduction
2. Results and Discussion
- for [100],
- for [110],
- for [111],
3. Computational Methods
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Materials | a | C11 | C12 | C44 | Mechanical Stability | B | G | E | ν | B/G |
---|---|---|---|---|---|---|---|---|---|---|
Diamond | 3.566 a | 1053 a | 120 a | 563 a | 431 a | 522 a | 1116 a | 0.07 a | ||
C6 | 4.375 | 803 | 95 | 307 | stable | 331 | 325 | 735 | 0.13 | 1.018 |
4.34 b | 352 b | |||||||||
HC6 | 4.390 | 607 | 215 | 344 | stable | 346 | 275 | 652 | 0.186 | 1.258 |
LiC6 | 4.491 | 634 | 118 | −78 | unstable | |||||
NC6 | 4.446 | 414 | 295 | 162 | stable | 335 | 108 | 293 | 0.354 | 3.102 |
OC6 | 4.434 | 196 | 407 | 216 | unstable | |||||
FC6 | 4.427 | 269 | 370 | 335 | unstable | |||||
NaC6 | 4.566 | 659 | 91 | −548 | unstable | |||||
AlC6 | 4.618 | 497 | 162 | −59 | unstable | |||||
SiC6 | 4.614 | 527 | 165 | −66 | unstable | |||||
PC6 | 4.605 | 542 | 179 | −132 | unstable | |||||
SC6 | 4.608 | 683 | 115 | 90 | stable | 305 | 146 | 378 | 0.294 | 2.089 |
ClC6 | 4.613 | 92 | 374 | 104 | unstable | |||||
HC12 | 4.383 | 103 | 461 | 336 | unstable | |||||
LiC12 | 4.444 | 695 | 108 | 32 | stable | 304 | 93 | 253 | 0.361 | 3.269 |
BeC12 | 4.451 | 743 | 98 | 289 | stable | 313 | 302 | 686 | 0.135 | 1.036 |
BC12 | 4.439 | 684 | 136 | 233 | stable | 319 | 248 | 591 | 0.191 | 1.286 |
CC12 | 4.376 | 689 | 146 | 214 | stable | 327 | 235 | 569 | 0.21 | 1.391 |
NC12 | 4.415 | 275 | 361 | 278 | unstable | |||||
OC12 | 4.404 | −661 | 830 | 526 | unstable | |||||
FC12 | 4.401 | −33 | 529 | 476 | unstable | |||||
NaC12 | 4.476 | 741 | 77 | −9 | unstable | |||||
MgC12 | 4.508 | 667 | 108 | 31 | stable | 294 | 89 | 240 | 0.363 | 3.303 |
AlC12 | 4.513 | 645 | 123 | 56 | stable | 297 | 110 | 294 | 0.335 | 2.700 |
SiC12 | 4.511 | 559 | 170 | −25 | unstable | |||||
PC12 | 4.504 | 645 | 141 | 144 | stable | 309 | 181 | 454 | 0.255 | 1.707 |
SC12 | 4.502 | 397 | 273 | 251 | stable | 314 | 144 | 375 | 0.301 | 2.181 |
ClC12 | 4.503 | 349 | 297 | 295 | stable | 314 | 123 | 326 | 0.326 | 2.553 |
KC12 | 4.512 | 779 | 53 | 18 | stable | 295 | 93 | 252 | 0.357 | 3.172 |
CaC12 | 4.543 | 734 | 58 | −2166 | unstable |
Parameter | C6 | HC6 | NC6 | SC6 | BC12 | CC12 | PC12 | SC12 | ClC12 | KC12 |
---|---|---|---|---|---|---|---|---|---|---|
AU | 0.024 | 0.398 | 1.30 | 1.77 | 0.032 | 0.068 | 0.3814 | 2.752 | 11.084 | 21.252 |
A | 0.8672 | 1.755 | 2.723 | 0.317 | 0.851 | 0.788 | 0.572 | 4.048 | 11.346 | 0.0496 |
AG (%) | 0.243 | 3.752 | 11.567 | 15.016 | 0.315 | 0.678 | 3.714 | 21.596 | 53.098 | 68.612 |
Parameters | Diamond | C6 | HC6 | NC6 | SC6 | BC12 | CC12 | PC12 | SC12 | ClC12 | KC12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
ρ | 3.517 | 2.857 | 2.869 | 3.252 | 3.535 | 2.941 | 2.992 | 3.182 | 3.206 | 3.265 | 3.313 | |
[100] | vl | 17,303 | 16,765 | 14,546 | 11,283 | 13,900 | 15,251 | 15,175 | 14,237 | 11,128 | 10,339 | 2331 |
[010]vt1 | 12,652 | 10,366 | 10,950 | 7058 | 5046 | 8901 | 8457 | 6727 | 8848 | 9505 | 2331 | |
[001]vt2 | 12,652 | 10,366 | 10,950 | 7058 | 5046 | 8901 | 8457 | 6727 | 8848 | 9505 | 2331 | |
[110] | vl | 18,079 | 16,267 | 16,222 | 12,603 | 11,762 | 14,786 | 14,528 | 12,991 | 13,520 | 13,758 | 11,446 |
vt1 | 11,517 | 11,131 | 8265 | 4277 | 8963 | 9652 | 9526 | 8899 | 4398 | 2822 | 10,467 | |
[001]vt2 | 12,652 | 10,366 | 10,950 | 7058 | 5046 | 8901 | 8457 | 6727 | 8848 | 9505 | 2331 | |
[111] | vl | 18,330 | 16,098 | 16,744 | 13,013 | 10,956 | 14,628 | 14,306 | 12,548 | 14,228 | 14,722 | 9813 |
vt1,2 | 11,907 | 10,882 | 9247 | 5367 | 7877 | 9409 | 9184 | 8239 | 6244 | 5952 | 8652 | |
vl | 17,901 | 16,356 | 15,761 | 12,136 | 11,889 | 14,851 | 14,629 | 13,151 | 12,563 | 12,100 | 11,246 | |
vt | 12,183 | 10,666 | 9791 | 5763 | 6427 | 9183 | 8863 | 7542 | 6702 | 6138 | 5298 | |
vm | 13,282 | 11,692 | 10,792 | 6483 | 7173 | 10,128 | 9795 | 8378 | 7487 | 6880 | 5963 | |
ΘD | 2219 | 1823 | 1766 | 1047 | 1118 | 1598 | 1551 | 1303 | 1165 | 1069 | 926 |
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Wei, Q.; Zhang, Q.; Zhang, M. Mechanical and Electronic Properties of XC6 and XC12. Materials 2016, 9, 726. https://doi.org/10.3390/ma9090726
Wei Q, Zhang Q, Zhang M. Mechanical and Electronic Properties of XC6 and XC12. Materials. 2016; 9(9):726. https://doi.org/10.3390/ma9090726
Chicago/Turabian StyleWei, Qun, Quan Zhang, and Meiguang Zhang. 2016. "Mechanical and Electronic Properties of XC6 and XC12" Materials 9, no. 9: 726. https://doi.org/10.3390/ma9090726