Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)

doi:10.3390/molecules28207181

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7)
	Yin, Jun-Qing 3; Zhang, Yan-Ping 2; You, Yong 3; Wang, Zhen-Hua 3; Zhao, Jian-Qiang 3; Peng, Qing 1
刊名	MOLECULES
	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.
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关键词	TOTAL-ENERGY CALCULATIONS ; ELECTRONIC-STRUCTURE ; CO MOLECULES ; GROWTH ; ADSORPTION ; SURFACE ; SI(111)7X7
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
内容类型	期刊论文
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.