您当前的位置:首页 > 通知公告 > 学术报告

Half-Metallicity of Graphene Nanoflakes: a New Quantum Mechanical Eldorado for Nanotechnologies ...

来源:
报告题目   Half-Metallicity of Graphene Nanoflakes: a New Quantum Mechanical Eldorado for Nanotechnologies ...
报告人   Michael S. Deleuze
报告人单位   Research Group of Theoretical Chemistry and Molecular Modelling,Hasselt University, Belgium
报告时间   2011-09-20
报告地点   合肥微尺度物质科学国家实验室9004会议室
主办单位   合肥微尺度物质科学国家实验室
报告介绍
In this talk we will discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and insulating nature for the electrons of opposite spin, which has been recently predicted from so-called first-principle calculations employing Density Functional Theory. We will show that, within the framework of non-relativistic quantum mechanics, like the size-extensive spin-contamination to which it relates, half-metallicity is nothing else than a methodological artefact, due to a too approximate treatment of electron correlation in the ground state.

相关文章