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Oxygen_vacancy_formation_for_transient_structures.pdf
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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 ] |
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2楼2007-10-23 19:27:51
3楼2007-10-23 19:32:15
★★★ 三星级,支持鼓励
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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