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cenwanglai

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老和山猥琐派九段

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[求助] NiO(111)面的Octopolar重构

NiO是一种NaCl型结构,(111)面由阳离子和阴离子交替出现。有两篇PRL指出,NiO(111)的O-terminated表面不稳定,会按照Octopolar reconstruction方式重构.一篇JPCC做了CO在NiO(111)面上的氧化计算,做出的Octopolar reconstruction表面是删掉最表层3/4的O原子和次表层1/4的Ni原子。如果这样做,Ni:O就不是1:1的计量结构了。求解释。
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  • 附件 1 : jp108475e.pdf
  • 2013-11-12 17:56:52, 2.79 M
  • 附件 2 : p2897_1.pdf
  • 2013-11-12 17:58:23, 98.44 K

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cenwanglai

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???????:
2?: Originally posted by jpchou at 2013-11-12 20:28:42
"Ni:O?????1:1?????????"

?????????]????] 1:1 ?@?N???}
?????f
?]?k?????]?@?N???}

?@???? alloy surface ???y?????
?????@????f
NiO(111)
??? double layer ???? ~ ??? O ??? ...

1. лл?????????????????????????????????????????????е??????????????????????????????

2. ?????????????1???????????е??????????????????????Page 5?"In this study, we used a p(2*2) O-terminated octopolar NiO(111) surface with 3/4 ML O missing in the top layer and 1/4 ML Ni missing in the second layer."

3. ?????????7 double layer??p(2*2) slab, ??????????飬???????????Ni????????????????????1??????????????????????????????????????????????????.cif?????????

[ Last edited by cenwanglai on 2013-11-13 at 07:18 ]

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  • 附件 1 : 111_O.cif
  • 2013-11-13 05:12:36, 11.35 K
3楼2013-11-13 05:13:53
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jpchou

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
cenwanglai: 金币+5, ★★★★★最佳答案, 非常感谢~ 2013-11-13 04:41:58
fzx2008: 金币+3, 谢谢指导 2013-11-13 09:17:16
"Ni:O?????1:1?????????"

?????????]????] 1:1 ?@?N???}
?????f
?]?k?????]?@?N???}

?@???? alloy surface ???y?????
?????@????f
NiO(111)
??? double layer ???? ~ ??? O ??? Ni
??????
The
NiO(111) surface was modeled by a slab with six NiO double
layers and a vacuum equivalent to six double layers between
two successive slabs.
????????????? NiO bi-layer
????? O-terminated NiO surface
?????
O  4 atoms
Ni  4 atoms
O  4 atoms
Ni  4 atoms
O  4 atoms
Ni  4 atoms
O  4 atoms
Ni  4 atoms
O  4 atoms
Ni  4 atoms
O  4 atoms
Ni  4 atoms

?????? bi-layer
????}????
?????? O-terminated ????? CO
????????~~??????? Ni-terminated ?
??????? 6.5 ?? bi-layer ??
??????????? O-terminated
(???????????? O)
?@????????

???????V??
?@??N?????????????
???????????c?????????
???????????????
???????
???????????????X??
"??~????????????????~???"
?@???о?????????????????????x
2楼2013-11-12 20:28:42
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jpchou

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★ ★ ★
fzx2008: 金币+3, 谢谢回帖! 2013-11-13 09:16:59
???????:
3?: Originally posted by cenwanglai at 2013-11-13 05:13:53
лл?????????????????????????????????????????????е??????????????????????????????

?????????????1???????????е?????????Page 5?"In this study, we used a p(2*2) O-termina ...

?????????????1???????????е?????????Page 5?"In this study, we used a p(2*2) O-terminated octopolar NiO(111) surface with 3/4 ML O missing in the top layer and 1/4 ML Ni missing in the second layer."?????????7 double layer??p(2*2) slab, ??????????飬???????????Ni???????????

???@??]???}
5L, 6L, 7L ???]???}
?????]???}.....

???????????????????????????????????????????????????.cif?????????

?@?e???????
"????????????????"   ... ?@?????... ??
????????? model ????? ideal ?? NiO(111) surface
??t???@???????????????? (?????f???????)
?????????????c???? Ni ?B??
???? dangling bond ?a??
?K?? paper ??? model
??????????PAPER??? MODEL
??????????????? (3 ?w) ??е???? Ni (1?w)
??? surface relaxation (reconstruction)
????? paper ??? model


.... (????????@???? @_@?)
4楼2013-11-13 06:06:57
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cenwanglai

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引用回帖:
4楼: Originally posted by jpchou at 2013-11-13 06:06:57
我想知道,对于1楼附件一文献中的模型,文中Page 5说"In this study, we used a p(2*2) O-terminated octopolar NiO(111) surface with 3/4 ML O missing in the top layer and 1/4 ML Ni missing in the sec ...

正是需要知道1楼附件一文献中的模型是怎么做出来的。

我在三楼中修改了错别字,调整了一下句子逻辑并编了号码。这次应该表述的更清楚了。
5楼2013-11-13 07:21:24
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