TY - JOUR
T1 - Effect of impurities on the electronic and magnetic properties of zinc oxide nanostructures
AU - Botello-Méndez, Andrés R.
AU - López-Urías, Florentino
AU - Terrones, Mauricio
AU - Terrones, Humberto
N1 - Funding Information:
The authors are grateful to D. Ramírez, K. Gómez for technical assistance. This work was supported in part by CONACYT-México Grant 60218-F1 (FLU), and PhD. Scholarship (ARBM).
PY - 2010/5/26
Y1 - 2010/5/26
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77953286189&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77953286189&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.04.017
DO - 10.1016/j.cplett.2010.04.017
M3 - Article
AN - SCOPUS:77953286189
SN - 0009-2614
VL - 492
SP - 82
EP - 88
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -