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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
前田庆次: 金币+30, ★★★★★最佳答案 2013-12-05 10:26:32
fzx2008: 金币+3, 谢谢指导 2013-12-05 17:16:42
前田庆次: 金币+5, ★★★★★最佳答案 2013-12-06 13:11:34
??????Y???е???????
1)
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 2.8516 0.0000 14.9709 5.8719 0.6070 23.5489
????N?? graphene ?е? carbon CHARGE ???? 6 ?????
?@?????????r????? 6 ?? carbon pseudopotential ??????
??????????????? carbon pseudopotential
??? LDA ?е? C_f_AE ??? carbon ???????????
??????????????
??????LDA?? C_f_AE ?@?? potential ???
????N????@?N??? pseudopotential??
?@?? potential ??????????? f ?????????????? GW ???
????N???????????c?? pseudopotential ?????????
2) ??????}???F?? Sn_d
??? Sn_d ??R???? 4 electrons(Sn)????????? 14 electrons (Sn_d)
???????s?? 48, 77, 57 ?@??????????
??_?? pseudopotential ?????????N?????_??????????
3) ?????? bader ????~ ??????????????? ????ε????? Sn ?? graphene top site
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.0000 1.4321 0.0716 4.2822 0.5444 19.8883
2 -1.2312 3.5536 0.0097 4.1862 0.5341 29.2822
3 -2.4605 5.6828 0.0097 4.0437 0.5341 27.5840
4 -3.6822 7.8098 0.0716 4.0419 0.5444 19.5622
5 1.2312 3.5536 0.0097 4.1862 0.5341 29.2831
6 0.0000 5.6839 0.0046 3.5521 0.5329 35.0840
7 -1.2293 7.8153 0.0097 4.1810 0.6237 28.3925
8 -2.4571 9.9492 0.0104 3.9786 0.5353 24.8910
9 2.4605 5.6828 0.0097 4.0437 0.5341 27.5840
10 1.2293 7.8153 0.0097 4.1810 0.6237 28.3328
11 0.0000 9.9456 0.0358 3.5548 0.5328 31.6900
12 -1.2317 12.0789 0.0358 3.8292 0.5328 32.0760
13 3.6822 7.8098 0.0716 4.0419 0.5444 19.5622
14 2.4571 9.9492 0.0104 3.9786 0.5353 24.8910
15 1.2317 12.0789 0.0358 3.8292 0.5328 32.0760
16 0.0000 14.2051 0.0104 4.3248 0.6002 24.8133
17 0.0000 0.0000 0.0904 4.5284 0.6238 20.6944
18 3.6865 10.6633 0.0143 4.0505 0.5407 24.3197
19 2.4595 12.7878 0.0249 3.9629 0.5344 32.2835
20 1.2331 14.9126 0.0143 3.9993 0.5407 24.2233
21 -3.6865 10.6633 0.0143 4.0505 0.5407 24.2822
22 0.0000 4.2637 0.0035 3.7685 0.5333 28.9219
23 -1.2299 6.3940 0.0035 3.9575 0.5333 29.7732
24 -2.4533 8.5275 0.0143 4.1287 0.5503 24.3274
25 -2.4595 12.7878 0.0249 3.9629 0.5344 32.2835
26 1.2299 6.3940 0.0035 3.9575 0.5333 29.7749
27 0.0000 8.5278 0.0249 3.7627 0.5344 31.0428
28 -1.2304 10.6574 0.0357 3.8921 0.5340 28.7674
29 -1.2331 14.9126 0.0143 3.9993 0.5407 24.1114
30 2.4533 8.5275 0.0143 4.1287 0.5503 24.3274
31 1.2304 10.6574 0.0357 3.8921 0.5340 28.7648
32 0.0000 12.7886 0.0357 4.1297 0.5342 30.1506
33 0.0000 0.0000 2.6194 13.5934 1.2132 385.9883
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 142.0000
????????
?????????? valence electron=4 ??????
????CHARGE?????? 4 ????
???????????????Y???c???Y?? (T)
Sn ????c graphene ???x?s 2 A
?@?]????}
???????Y??~?Y????~ Sn ??λ??????
T 33 7.1303 0.0000 2.7788
B 33 7.4868 -0.6175 2.7575 (?? z ???? B ???? T ????????棬???^???????в? 0.03A ????~???????С??Щ~??????????)
H 33 8.5563 0.0000 3.1380 (?@?????x?V??Sn ????c graphene ?x?_ 3A ????)
H ??Y???@? Sn ?????????? graphene ?? hollow site
(Sn ?x graphene ?@?N?h~?]?Y??????????????)
?@??c?????īI??????????
3) ?????????^????????
??Sn?cgraphene ?g???x???v
??????Y???]?e~???????? E(T)~E(B) > E(H)
????????????????
??_?J??????????(POSCAR, POTCAR, INCAR, KPOINTS)??????_
?????N????~???_?J |
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