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学科主题: 物理化学
题名: Stability of polar ZnO surfaces studied by pair potential method and local energy density method
作者: Sun, Keju1, 2;  Su, Hai-Yan1, 2;  Li, Wei-Xue1, 2
通讯作者: 李微雪
关键词: ZnO ;  Polar surfaces ;  The stability ;  Pair potential method ;  Local energy density method
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2013-11-29
DOI: 10.1007/s00214-013-1427-8
卷: 133, 期:1, 页:1427
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,2
研究领域[WOS]: Chemistry
英文摘要: The polar ZnO surfaces have received wide interests due to their higher activity than the nonpolar facets in catalysis, photo-catalysis and gas sensitivity. However, the theoretical study on the relative stability of the polar ZnO surfaces is still limited. In this work, two different methods were used to calculate the surface energy of the polar ZnO(0001)-Zn and Zn(000-1)-O surfaces. The empirical pair potential method shows that the ZnO(000-1)-O terminal is more stable than the ZnO(0001)-Zn terminal because the polarizability of surface O2- is higher than that of surface Zn2+, which is in good agreement with the experimental results. However, the classic local energy density method predicts a higher stability of the ZnO(0001)-Zn terminal. The overestimation of the stability of the ZnO(0001)-Zn terminal originates from more distribution of the transferred charge to the ZnO(0001)-Zn terminal as the electron acceptor. We propose a hybrid method to fairly redistribute the contribution of the transferred charge to electron donor and electron acceptor and make the same stability trend with the experimental studies.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  AUGMENTED-WAVE METHOD ;  ZINC-OXIDE ;  1ST-PRINCIPLES ;  CHEMISTRY ;  MECHANISM ;  SULFIDE ;  SYSTEMS ;  PLANES ;  MODEL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000327533700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119727
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Keju,Su, Hai-Yan,Li, Wei-Xue. Stability of polar ZnO surfaces studied by pair potential method and local energy density method[J]. THEORETICAL CHEMISTRY ACCOUNTS,2013,133(1):1427.
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