Structural, electronic properties with different terminations for fluorapatite (0 0 1) surface: A first-principles investigation
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- 作者：Yue-Qin Qiua ; c ; Wei-Yong Cuib ; c ; Long-Jiang Lib ; c ; Jun-Jian Yeb ; c ; Jie Wangb ; c ; Qin Zhangb ; c ; zq6736@163.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Fluorapatite ; Density-functional theory (DFT) ; Electronic structure
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：132-138
- 全文大小：1586 K
文摘
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The major displacement of the Ca atom in the Ca layer is along the z-axis direction.
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The Ca-middle termination has the lowest surface energy (0.793 J/m2).
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The Ca
class="glyphImg imgLazyJSB">O bonds in the surface are more susceptible.