| dc.contributor | 應物所 | |
| dc.creator (作者) | 楊志開 | zh_TW |
| dc.date (日期) | 2016 | |
| dc.date.accessioned | 18-May-2017 09:51:12 (UTC+8) | - |
| dc.date.available | 18-May-2017 09:51:12 (UTC+8) | - |
| dc.date.issued (上傳時間) | 18-May-2017 09:51:12 (UTC+8) | - |
| dc.identifier.uri (URI) | http://nccur.lib.nccu.edu.tw/handle/140.119/109767 | - |
| dc.description.abstract (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。 | |
| dc.description.abstract (摘要) | 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, andoptical 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. Alltriangular 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 rectanglesare antiferromagnetic and can be used for nanoscale registration of digital information. | |
| dc.format.extent | 2992921 bytes | - |
| dc.format.mimetype | application/pdf | - |
| dc.relation (關聯) | MOST 104-2112-M-004-003 | |
| dc.subject (關鍵詞) | 石墨烯; 石墨烷; 氫缺位團簇; 電子結構; 磁性 | |
| dc.subject (關鍵詞) | Graphene; graphane; hydrogen vacancy clusters; electronic structures; magnetism | |
| dc.title (題名) | 薄膜與二維系統之電子結構與拓樸態 | zh_TW |
| dc.type (資料類型) | report | |
