| Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7) | |
| Yin, JunQing; Zhang, YanPing; You, Yong; Wang, ZhenHua; Zhao, JianQiang; Peng Q(彭庆) | |
| Corresponding Author | Yin, Jun-Qing(yinjunqing@cdu.edu.cn) |
| Source Publication | MOLECULES
 |
| 2023-10-01 | |
| Volume | 28Issue:20Pages:13 |
| Abstract | 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. |
| Keyword | iron Si(111)-(7x7) iron-silicon interface CO adsorption density functional theory |
| DOI | 10.3390/molecules28207181 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:001089529100001 |
| WOS Keyword | TOTAL-ENERGY CALCULATIONS ; ELECTRONIC-STRUCTURE ; CO MOLECULES ; GROWTH ; ADSORPTION ; SURFACE ; SI(111)7X7 |
| WOS Research Area | Biochemistry & Molecular Biology ; Chemistry |
| WOS Subject | Biochemistry & Molecular Biology ; Chemistry, Multidisciplinary |
| Funding Project | 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 |
| Funding Organization | 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 |
| Classification | 二类 |
| Ranking | 3+ |
| Contributor | Yin, Jun-Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93271 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation GB/T 7714 | Yin, JunQing,Zhang, YanPing,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, JunQing,Zhang, YanPing,You, Yong,Wang, ZhenHua,Zhao, JianQiang,&彭庆.(2023).Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7).MOLECULES,28(20),13. |
| MLA | Yin, JunQing,et al."Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)".MOLECULES 28.20(2023):13. |
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| Jp2023A004.pdf（5466KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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