| 查看: 318 | 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。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[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
欢迎发来filecode的Mz6后的代码验证其规律
已经有69人回复
-
有时候，自然基金真的不能太认真 （我的申报经验）
已经有11人回复
-
时间戳又变了8-15
已经有23人回复
-
filecode=后面第一个是大写字母
已经有7人回复
-
filecode
已经有12人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有13人回复
-
哪位老哥知道今年的国自然具体哪一天放榜？
已经有7人回复
-
关于Filecode分析方法
已经有13人回复
-
各位道友，我要去昆明玩几天，回来见。
已经有8人回复
-
咱们一起用铁证分析2026国家社科基金中标与否
已经有22人回复
★★★ 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
2楼2007-10-23 19:27:51
