Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

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Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

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作者：Bo Gao^a ; ^b ; Jianyun Wang^a ; Jian Lv^a ; ^c ; Xingyu Gao^d ; ^e ; Yafan Zhao^e ; Yanchao Wang^a ; ^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 Song^d ; ^e ; ^{song_haifeng@iapcm.ac.cn" class="auth_mail" title="E-mail the corresponding author} ; Yanming Ma^a ; ^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

•: Two stable structures of O adsorbed on a Zr(0001) surface are predicted with SLAM.
•: A stable structure of O adsorbed on a Zr(0001) surface is proposed with MLAM.
•: The calculated work function change is agreement with experimental value.

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