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    题名: 薄膜與二維系統之電子結構與拓樸態
    作者: 楊志開
    贡献者: 應物所
    关键词: 石墨烯;石墨烷;氫缺位團簇;電子結構;磁性
    Graphene;graphane;hydrogen vacancy clusters;electronic structures;magnetism
    日期: 2016
    上传时间: 2017-05-18 09:51:12 (UTC+8)
    摘要: 由於不完全氫化，氫化石墨烯(石墨烷)的氫缺位會改變石墨烷的電子結構，從而調制其電、磁及光學性質。我們有系統的以第一原理電子結構計算研究石墨烷中的氫缺位團簇，這些分隔的團簇包括三角形、平行四邊形、六邊形、及長方形等各種幾何形狀。結果發現氫缺位會在純石墨烷的大能隙中產生新能階;所有三角形氫缺位團簇均具有磁性，且面積越大磁矩越高;三角形及平行四邊形氫缺位能階均自旋極化，且可應用於光躍遷;平行四邊形及開口型長方形氫缺位團簇為反磁性，可應用於奈米級數位訊息登錄。
    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and
    optical properties of the composite. We systematically studied a variety of well separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All
    triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and openended rectangles
    are antiferromagnetic and can be used for nanoscale registration of digital information.
    關聯: MOST 104-2112-M-004-003
    数据类型: report
    显示于类别:[應用物理研究所 ] 國科會研究計畫

    文件中的档案:

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    104-2112-M-004-003.pdf2922KbAdobe PDF2400检视/开启


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