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Issue 8, 2010
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A density functional study of strong local magnetism creation on MoS2 nanoribbon by sulfur vacancy

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Abstract

In this study a low-width MoS2 ribbon has been used for probing the electronic structure and local magnetic moment near vacancies. A theoretical study with the full-potential Density Functional Theory (DFT) approach (Wien2K code) have shown that when the dimension of MoS2 is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS2 becomes a magnetic conductor. Our study has shown that a vacancy on the S-edge with 50% coverage intensifies the magnetization of the edge of the MoS2 nanoribbon but such a vacancy on S-edge with 100% coverage causes this magnetic property to disappear. It is concluded that in both of them, there are positive or negative strong gradients of local magnetic moment near the vacancy. This may explain why lattice defects are essential for catalysis processes.

Graphical abstract: A density functional study of strong local magnetism creation on MoS2 nanoribbon by sulfur vacancy

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Publication details

The article was received on 24 Nov 2009, accepted on 11 Mar 2010 and first published on 18 May 2010


Article type: Paper
DOI: 10.1039/B9NR00368A
Citation: Nanoscale, 2010,2, 1429-1435
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    A density functional study of strong local magnetism creation on MoS2 nanoribbon by sulfur vacancy

    R. Shidpour and M. Manteghian, Nanoscale, 2010, 2, 1429
    DOI: 10.1039/B9NR00368A

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