Institute for Nanoscience and Nanotechnology, Sharif University of Technology, Tehran, Iran.
Nanoscale. 2010 Aug;2(8):1429-35. doi: 10.1039/b9nr00368a. Epub 2010 May 18.
In this study a low-width MoS(2) 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 MoS(2) is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS(2) 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 MoS(2) 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.
在这项研究中，使用了一条较窄的 MoS(2) 纳米带，以探测空位附近的电子结构和局域磁矩。基于全势密度泛函理论（DFT）方法（Wien2K 代码）的理论研究表明，当 MoS(2) 的尺寸从 2D 减小到 1D 时，非磁性半导体 MoS(2) 变成了磁性导体。我们的研究表明，S 边缘上 50%覆盖度的空位会增强 MoS(2) 纳米带边缘的磁化强度，但 S 边缘上 100%覆盖度的空位会导致这种磁性消失。我们得出结论，在这两种情况下，空位附近都存在局部磁矩的正负强梯度。这也许可以解释为什么晶格缺陷对于催化过程是必不可少的。
