Stability of polar ZnO surfaces studied by pair potential method and local energy density method
文献类型：期刊论文
| 作者 | Sun, Keju1,2; Su, Hai-Yan1,2; Li, Wei-Xue1,2 |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2013-11-29 |
| 卷号 | 133期号:1页码:1427 |
| 关键词 | ZnO Polar surfaces The stability Pair potential method Local energy density method |
| 产权排序 | 待补充 |
| 通讯作者 | 李微雪 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | molecular-dynamics simulations ; augmented-wave method ; zinc-oxide ; 1st-principles ; chemistry ; mechanism ; sulfide ; systems ; planes ; model |
| 收录类别 | SCI |
| 资助信息 | 1，2 |
| 原文出处 | 1427 |
| 语种 | 英语 |
| WOS记录号 | WOS:000327533700001 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119727]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Sun, Keju,Su, Hai-Yan,&Li, Wei-Xue.(2013).Stability of polar ZnO surfaces studied by pair potential method and local energy density method.theoretical chemistry accounts,133(1),1427. |
| MLA | Sun, Keju,et al."Stability of polar ZnO surfaces studied by pair potential method and local energy density method".theoretical chemistry accounts 133.1(2013):1427. |
入库方式： OAI收割
来源：大连化学物理研究所
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