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计算
模型
Free Energy
| 名称 | E(H*) | E(*) | 1/2E(H2) | zpe | T∆S | G(T) | ∆GH* | | | |
| ReS2 | -359.95292840 | -357.78045447 | -3.435 | 0.229975 | 0.009372 | 0.227759 | 1.48312907 | | | |
| V-ReS2 | -358.13831511 | -354.63193572 | -3.435 | 0.233671 | 0.010771 | 0.231024 | 0.15152061 | | | |
| Cr-ReS2 | -358.18976176 | -354.53200568 | -3.435 | 0.232456 | 0.010045 | 0.230035 | –0.00034508 | | | |
| Mn-ReS2 | -356.90537662 | -354.11470432 | -3.435 | 0.234588 | 0.008949 | 0.232499 | 0.8699667 | | | |
| Fe-ReS2 | -355.04943960 | -352.27059365 | -3.435 | 0.222722 | 0.014030 | 0.218962 | 0.86484605 | | | |
| Co-ReS2 | -353.24521682 | -350.08870276 | -3.435 | 0.226169 | 0.011745 | 0.223203 | 0.49290994 | | | |
| Ni-ReS2 | -351.43561570 | -347.85769195 | -3.435 | 0.238811 | 0.007898 | 0.237031 | 0.10378525 | | | |
| Cu-ReS2 | -349.13382057 | -345.16602223 | -3.435 | 0.239971 | 0.008639 | 0.237975 | -0.30146634 | | | |
| Zn-ReS2 | -346.52896241 | -343.20278480 | -3.435 | 0.227163 | 0.013498 | 0.223582 | 0.32248739 | | | |
COHP
Work Functions
| 名称 | Fermi | Vacuum-Level | Work Function | | | |
| ReS2 | -0.3794989361 | 5.154 | 5.533 | | 3.485 | 5.513 |
| V-ReS2 | -0.2781423265 | 5.208 | 5.486 | | 3.262 | 4.956 |
| Cr-ReS2 | -0.4120820007 | 5.201 | 5.613 | | 3.242 | 5.577 |
| Mn-ReS2 | -0.2798582608 | 5.188 | 5.468 | | 3.256 | 5.418 |
| Fe-ReS2 | 0.4093129171 | 5.172 | 4.762 | | 3.228 | 4.794 |
| Co-ReS2 | 0.1968814990 | 5.166 | 4.969 | | 3.281 | 4.731 |
| Ni-ReS2 | 0.1337407158 | 5.155 | 5.021 | | 3.249 | 4.959 |
| Cu-ReS2 | 0.0530766699 | 5.151 | 5.098 | | 3.267 | 5.146 |
| Zn-ReS2 | -0.0453369685 | 5.108 | 5.154 | | 3.185 | 5.100 |
空位形成能
| 名称 | E | E(空) | E单原子 | 形成能 | | | | | | | | | | |
| ReS2 | -357.78045447 | -350.42533838 | -4.11086 | 3.24425609 | | | | | | | | | | |
| Sc-ReS2 | | | | | | -352.02804384 | -345.67000740 | -4.1354 | 2.22263644 | | | | | |
| Ti-ReS2 | | | | | | -353.79425055 | -347.28079530 | -4.1354 | 2.37805525 | | | | | |
| V-ReS2 | | | -4.11086 | | | -347.83519191 | -342.01542671 | -4.1354 | 1.6843652 | | | | | |
| Cr-ReS2 | -354.53200568 | -347.72031679 | -4.11086 | 2.70082889 | | -354.45715969 | -347.42458548 | -4.1354 | 2.89717421 | | -368.27648953 | -360.83805273 | | |
| Mn-ReS2 | | | -4.11086 | | | -354.03229496 | -346.93949192 | -4.1354 | 2.95740304 | | | | | |
| Fe-ReS2 | | | -4.11086 | | | -352.20640370 | -345.67601089 | -4.1354 | 2.39499281 | | | | | |
| Co-ReS2 | -350.08870276 | -343.72710297 | -4.11086 | 2.25073979 | | -350.00247014 | -344.27576899 | -4.1354 | 1.59130115 | | -363.71174171 | -357.63225373 | -4.1354 | 1.94408798 |
| Ni-ReS2 | -347.85769195 | -342.07251754 | -4.11086 | 1.67431441 | | -347.83450694 | -342.01629897 | -4.1354 | 1.68280797 | | | | | |
| Cu-ReS2 | -345.16602223 | -339.46095418 | -4.11086 | 1.59420805 | | -345.26624643 | -339.22876692 | -4.1354 | 1.90207951 | | | | | |
| Zn-ReS2 | | | | | | -343.14896467 | -337.06960705 | -4.1354 | 1.94395762 | | | | | |
DOS
D Band Centers
