The shielding effects of a C-60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 x 7)

Shao, Xiji1,2,3; Li, Lin4,5; Shi, Xingqiang2; Ma, Yaping6; Wu, Xuefeng2; Wang, Kedong2,3

2019-04-07

10.1039/c9nr01177c

Nanoscale   影响因子和分区

2040-3364

2040-3372

The strong interaction between transition metal (TM) atoms and semiconductor surface atoms may diminish the magnetic moments of the TM atoms and prevent them from being used as single atom spin-based devices. A carbon cage that can encapsulate TM atoms and isolate them from interacting with surface atoms is considered to protect the magnetic moments of the TM atoms. We have studied the magnetic moments of Fe, Co, and Ni atoms adsorbed inside the corner hole of Si(111)-(7 x 7) by using first-principles calculations based on the density functional theory. The results show that when Co and Ni atoms are directly adsorbed inside the corner hole, the magnetic moments are 1.353(B) and 0, respectively. However when a C-60 cage is used to encapsulate the atoms, the magnetic moments increase to 1.849(B) and 0.884(B), respectively. The results show a clear protecting effect of a carbon cage. For Fe with and without C-60, the magnetic moments are 2.909(B) and 2.825(B), respectively. The presence of a C-60 cage can also maintain their magnetic moments. Further analysis shows that the TM atoms possess magnetic moments when the conduction electrons are localized around them. All the results can be well understood in the framework of the Anderson impurity model. Our results demonstrate that a carbon cage may effectively protect the magnetic moments of TM atoms. This provides a new strategy for developing single atom spin-based devices on semiconductors.

SCI ; EI

英语

通讯

Science, Technology and Innovation Commission of Shenzhen Municipality[ZDSYS20170303165926217]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:000464518400043

ROYAL SOC CHEMISTRY

20191706836068

Calculations ; Density functional theory ; Fullerenes ; Magnetic moments ; Semiconductor devices ; Transition metals

Metallurgy and Metallography:531 ; Magnetism: Basic Concepts and Phenomena:701.2 ; Semiconductor Devices and Integrated Circuits:714.2 ; Nanotechnology:761 ; Chemical Products Generally:804 ; Mathematics:921 ; Atomic and Molecular Physics:931.3

Web of Science

1.Harbin Inst Technol, Harbin 150080, Heilongjiang, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.SUSTech, Shenzhen Key Lab Quantum Sci & Engn, Shenzhen 518055, Peoples R China
4.Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610068, Peoples R China
5.Sichuan Normal Univ, Ctr Computat Sci, Chengdu 610068, Peoples R China
6.Shenzhen Univ, SZU NUS Collaborat Innovat Ctr Optoelect Sci & Te, Shenzhen 518060, Peoples R China

Shao, Xiji,Li, Lin,Shi, Xingqiang,et al. The shielding effects of a C-60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 x 7)[J]. Nanoscale,2019,11(13):6228-6234.

Shao, Xiji,Li, Lin,Shi, Xingqiang,Ma, Yaping,Wu, Xuefeng,&Wang, Kedong.(2019).The shielding effects of a C-60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 x 7).Nanoscale,11(13),6228-6234.

Shao, Xiji,et al."The shielding effects of a C-60 cage on the magnetic moments of transition metal atoms inside the corner holes of Si(111)-(7 x 7)".Nanoscale 11.13(2019):6228-6234.