Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles
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- 作者：Bo Gaoa ; b ; Jianyun Wanga ; Jian Lva ; c ; Xingyu Gaod ; e ; Yafan Zhaoe ; Yanchao Wanga ; b ; c ; wyc@calypso.cn" class="auth_mail" title="E-mail the corresponding author ; wyc_jl@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Haifeng Songd ; e ; song_haifeng@iapcm.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Yanming Maa ; b
- 关键词：First principle ; O-adsorbed Zr surface ; Structure prediction
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：30 January 2017
- 年：2017
- 卷：393
- 期：Complete
- 页码：422-427
- 全文大小：1630 K
文摘
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Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM.
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A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM.
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The calculated work function change is agreement with experimental value.