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通过在Si(111)-(7×7)上沉积Fe构建铁-硅界面性质的理论探索

Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7).

作者信息

Yin Jun-Qing, Zhang Yan-Ping, You Yong, Wang Zhen-Hua, Zhao Jian-Qiang, Peng Qing

机构信息

Institute of Advanced Study, Chengdu University, Chengdu 610106, China.

School of Pharmacy, Chengdu University, Chengdu 610106, China.

出版信息

Molecules. 2023 Oct 19;28(20):7181. doi: 10.3390/molecules28207181.

DOI:10.3390/molecules28207181
PMID:37894659
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10609458/
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 (Fe/DASF) formed by depositing Fe atoms on the reconstructed Si(111)-(7×7) surface (DASF). The stable Fe/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 value increases, the average binding energy () 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.

摘要

探索磁性金属在半导体表面的性质对于磁记录材料的应用具有重要意义。在此，进行密度泛函理论（DFT）计算以研究通过在重构的Si(111)-(7×7)表面（DASF）上沉积Fe原子形成的铁 - 硅界面结构（Fe/DASF）的性质。在Fe原子吸附和渗透到DASF的情况下研究了稳定的Fe/DASF结构。在这两种情况下，Fe原子分布不太分散，并且更倾向于与Si原子结合而不是与吸附的Fe原子结合，因为Fe - Si相互作用强于Fe - Fe相互作用。随着 值增加，Fe的平均结合能（）通常首先变得更负，然后变得不那么负，在最上层表面存在一个7Fe轮作为稳定几何结构。7Fe轮的存在归因于该轮中Fe - Si相互作用相对于其他几何结构增强。CO吸附发生在7Fe轮的中心Fe位点，这受到周围Si原子的极大影响，但受层间额外Fe原子的影响很小。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/db3464abcc7a/molecules-28-07181-sch005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/c8617eb5aee9/molecules-28-07181-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/4d84562d7b8d/molecules-28-07181-sch002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/315d504473f3/molecules-28-07181-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/09e281c5afab/molecules-28-07181-sch003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/830265cec7d4/molecules-28-07181-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/7d47ced288cb/molecules-28-07181-sch004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/00b16491c363/molecules-28-07181-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/db3464abcc7a/molecules-28-07181-sch005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/c8617eb5aee9/molecules-28-07181-sch001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/4d84562d7b8d/molecules-28-07181-sch002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/315d504473f3/molecules-28-07181-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/09e281c5afab/molecules-28-07181-sch003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/830265cec7d4/molecules-28-07181-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/7d47ced288cb/molecules-28-07181-sch004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/00b16491c363/molecules-28-07181-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f81/10609458/db3464abcc7a/molecules-28-07181-sch005.jpg

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本文引用的文献

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