Modulating magnetic characteristics of Pt embedded graphene by gas adsorption (N2, O2, NO2, SO2)

被引：111

作者：

Lee, Youngbin ^{[1
]}

Lee, Sangho ^{[1
]}

Hwang, Yubin ^{[1
]}

Chung, Yong-Chae ^{[1
]}

机构：

[1] Hanyang Univ, Dept Mat Sci & Engn, Seoul 133791, South Korea

来源：

APPLIED SURFACE SCIENCE | 2014年 / 289卷

基金：

新加坡国家研究基金会;

关键词：

Pt doped graphene; Gas adsorption; Magnetic property; DFT; TOTAL-ENERGY CALCULATIONS; CARBON NANOTUBES; CATALYSTS; MECHANISM; METALS; CO;

D O I：

10.1016/j.apsusc.2013.10.189

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effect of gas adsorption on the change in magnetic properties of platinum doped graphene (Pt-graphene) system was investigated using first-principles density-functional theory (DFT). Four chemisorbed gas molecules (N-2, O-2, NO2, SO2) on Pt-graphene each induced a different type of magnetic properties. For N-2 adsorption, there was no spin polarization. However, for the other cases, magnetic properties were altered by occurring spin polarization. O-2 adsorption led to local polarization on the gas molecule, and two types of complete polarization were introduced on Pt-graphene by NO2 and SO2 adsorption. Also, in the latter two cases, an interesting difference was found in the spin direction of gas and Pt-graphene. NO2 adsorption induced the same spin direction on the adsorbate and substrate, while SO2 adsorption introduced the opposite spin directions. Thus, these differences in magnetic properties of the Pt-graphene according to the type of adsorbed gas molecules are expected to play a vital role in application as gas sensor or spintronic devices. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：445 / 449

页数：5

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