硫化钼纳米线的结构与电学性能][Structural and electronic properties of molybdenum chalcohalide nanowires]

硫化钼纳米线的结构与电学性能 Structural and electronic properties of molybdenum chalcohalide nanowires


课程网址:	http://videolectures.net/slonano07_popov_sep/
主讲教师:	Igor Popov
开课单位:	德累斯顿工业大学
开课时间:	2008-01-18
课程语种:	英语
中文简介:	我们结合基于非平衡格林函数形式的ab initio密度泛函和量子输运计算来比较Mo6S6 xIx纳米线与碳纳米管的结构，电子和传输特性。我们发现x = 2的系统特别稳定和刚性，其电子结构和电导率接近于金属（13,13）单壁碳纳米管的电子结构和电导。 Mo6S6 xIx纳米线无论其结构如何都是导电的，比碳纳米管更容易分离，并且能够通过硫基与Au引线形成理想的接触。
课程简介:	We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green’s function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contact to Au leads through thio groups.
关键词:	非平衡格林函数; 量子输运; 纳米线
课程来源:	视频讲座网
最后编审:	2019-09-21：cwx
阅读次数:	63

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