Effect of impurities on the electronic and magnetic properties of zinc oxide nanostructures

被引：17

作者：

Botello-Mendez, Andres R. ^{[2
]}

Lopez-Urias, Florentino ^{[1
]}

Terrones, Mauricio ^{[3
]}

Terrones, Humberto ^{[2
]}

机构：

[1] IPICYT, Adv Mat Dept, San Luis Potosi 78216, Mexico

[2] Catholic Univ Louvain, IMCN, B-1348 Louvain, Belgium

[3] Univ Carlos III Madrid, Polytech Sch, Dept Mat Sci & Engn & Chem Engn, Madrid 28911, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 492卷 / 1-3期

关键词：

ZNO; FERROMAGNETISM;

D O I：

10.1016/j.cplett.2010.04.017

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：

Electronic and magnetic properties of carbon-, sulfur-, and non-doped ZnO clusters are investigated using density functional theory (DFT). It is found that in the case of non-doped systems a planar graphitic-like reconstruction is necessary for the observation of a magnetic moment; carbon impurities could promote ferromagnetism; and sulfur impurities at the surface of ZnO nanoparticles hamper any magnetic state and open the HOMO-LUMO gap. Our findings suggest that the experimentally observed magnetic properties of ZnO systems are driven by competition in the structural conformation and are extremely sensitive to the surface and interfaces. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：82 / 88

页数：7

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