| 查看: 290 | 回复: 3 | ||
| 【奖励】 本帖被评价2次，作者xhyu增加金币 1.5 个 | ||
| 当前主题已经存档。 | ||
[资源]
Oxygen_vacancy_formation_for_transient_structures.pdf
|
||
|
Ab initio embedded-cluster calculations have been performed for the CeO2110 surface using temperature induced structures from molecular dynamics MD snapshots. As a first step towards understanding how temperature induced distortions of the surface structure influence the surface oxygen reactivity, the energy cost of removing an O atom from the surface was calculated for 41 snapshots from the MD simulation at 300 K. The quantum mechanical embedded-cluster calculations show that already at 300 K the dynamics causes significant fluctuations root mean square of 0.37 eV in the O vacancy formation energy Evac while the distribution of the two excess electrons associated with the vacancy is virtually unaffected by the surface dynamics and remains localized on the two Ce ions close to the vacancy. It is also found that the quantum mechanical Evac fluctuations can be reproduced by oxygen vacancy calculations using only the relaxed shell-model force field FF itself and the MD geometries. Using the FF as the interaction model, the effect of raising the temperature to 750 K and the effect of doping with Ca were investigated for the oxygen vacancy formation It is a good paper for computational materal major! Hope like it! http://rs155l3.rapidshare.com/cg ... =352603312674531448 [ Last edited by xhyu on 2007-10-21 at 22:39 ] |
回复此楼» 猜你喜欢
366求调剂
已经有9人回复
-
材料工程085601，270求调剂
已经有37人回复
-
279学硕食品专业求调剂院校
已经有18人回复
-
290调剂生物0860
已经有31人回复
-
一志愿085802 323分求调剂
已经有13人回复
-
277求调剂
已经有23人回复
-
322求调剂，08工科
已经有4人回复
-
材料工程281还有调剂机会吗
已经有30人回复
-
化学070300 求调剂
已经有16人回复
-
化工学硕294分，求导师收留
已经有12人回复
2楼2007-10-23 19:27:51
3楼2007-10-23 19:32:15
★★★ 三星级,支持鼓励
|
谢谢共享 看见好多人询问怎么有密码，我怎么下载不了。其实这些都是共享站点，很容易使用，但你要知道他的规则，比如Rapidshare不支持多线程，你就不能使用迅雷多线程下载等。 所以只要你知道他们的下载规则，你就知道怎么下载了。 我做了一个Rapidshare、Mihd、Live-share等网盘的下载图解教程，不知道怎么下载的朋友可以到那里学习 http://muchong.com/bbs/viewthread.php?tid=591515&fpage=1 |
4楼2007-10-23 21:52:52
10