Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)
文献类型：期刊论文
| 作者 | Yin, Jun-Qing3; Zhang, Yan-Ping2; You, Yong3; Wang, Zhen-Hua3; Zhao, Jian-Qiang3; Peng, Qing1
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| 刊名 | MOLECULES
 |
| 出版日期 | 2023-10-01 |
| 卷号 | 28期号:20页码:13 |
| 关键词 | iron Si(111)-(7x7) iron-silicon interface CO adsorption density functional theory |
| DOI | 10.3390/molecules28207181 |
| 通讯作者 | Yin, Jun-Qing(yinjunqing@cdu.edu.cn) |
| 英文摘要 | Exploring the properties of magnetic metal on the semiconductor surface is of great significance for the application of magnetic recording materials. Herein, DFT calculations are carried out to explore the properties of the iron-silicon interface structures (nFe/DASF) formed by depositing n Fe atoms on the reconstructed Si(111)-(7x7) surface (DASF). The stable nFe/DASF structures are studied in the cases of the adsorption and permeation of Fe atoms on the DASF. In both cases, Fe atoms are not very dispersed and prefer binding with Si atoms rather than the adsorbed Fe atoms, because the Fe-Si interaction is stronger than the Fe-Fe interaction. As the n value increases, the average binding energy (Eb_ave) of Fe generally firstly becomes more negative and then becomes less negative, with the presence of a 7Fe wheel as a stable geometry on the upmost surface. The presence of the 7Fe wheel is attributed to the enhanced Fe-Si interaction in this wheel compared to other geometries. CO adsorption occurs at the central Fe site of the 7Fe wheel which is greatly influenced by the surrounding Si atoms but is little influenced by the additional Fe atoms in the interlayer. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; ELECTRONIC-STRUCTURE ; CO MOLECULES ; GROWTH ; ADSORPTION ; SURFACE ; SI(111)7X7 |
| 资助项目 | The authors are grateful for support from Synfuels China Co., Ltd., Beijing and Chengdu University, Chengdu, China. ; Synfuels China Co., Ltd., Beijing and Chengdu University, Chengdu, China |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001089529100001 |
| 资助机构 | The authors are grateful for support from Synfuels China Co., Ltd., Beijing and Chengdu University, Chengdu, China. ; Synfuels China Co., Ltd., Beijing and Chengdu University, Chengdu, China |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/93270]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Yin, Jun-Qing |
| 作者单位 | 1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 2.Chengdu Univ, Sch Pharm, Chengdu 610106, Peoples R China 3.Chengdu Univ, Inst Adv Study, Chengdu 610106, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Jun-Qing,Zhang, Yan-Ping,You, Yong,et al. Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)[J]. MOLECULES,2023,28(20):13. |
| APA | Yin, Jun-Qing,Zhang, Yan-Ping,You, Yong,Wang, Zhen-Hua,Zhao, Jian-Qiang,&Peng, Qing.(2023).Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7).MOLECULES,28(20),13. |
| MLA | Yin, Jun-Qing,et al."Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)".MOLECULES 28.20(2023):13. |
入库方式： OAI收割
来源：力学研究所
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