金屬離子與氣體分子吸附於石墨烯奈米盤之理論計算研究

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Title:	金屬離子與氣體分子吸附於石墨烯奈米盤之理論計算研究
Other Titles:	Theoretical investigation of metal ions and gas molecules adsorbing in graphene nanodisks
Authors:	林致勳;Lin, Chih-Hsun
Contributors:	淡江大學化學學系碩士班王伯昌;Wang, Bo-Cheng
Keywords:	石墨烯奈米盤;吸附;graphene nanodiks;Absorption
Date:	2014
Issue Date:	2015-05-04 09:48:14 (UTC+8)
Abstract:	石墨烯(Graphene)是以碳原子的sp2鍵結組成的六角形結構，由2-D無限延伸的薄膜，若做有限度的切割，則會產生許多不同形貌的石墨烯奈米盤(Graphene nanodisks)，本實驗以相似的碳數不同的形貌來比較電子結構與光學性質。因Graphene表面有想當大面積未定域化的Pπ電子可與化合物產生化學反應及金屬原子吸附，若與O3反應可成為環氧基進而脫去碳原子的缺陷現象，並可稱為孔洞石墨烯(nanoporous graphene)，nanoporous graphene可與金屬離子吸附，也用於海水淡化，其與金屬離子吸附情形類似於紫質，所以其與金屬離子吸附能也將在本實驗中做一系列的探討，金屬離子將使用IA、IIA族金屬M = Li+, Na+, Mg2+, Ca2 +, Sr2+；過度金屬則選Fe2+離子，用多的d軌域來吸附O2與CO，期望經由能隙的改變作為氣體偵測的一種方式。 Graphene is a 2-D of carbon as sp2 hybridization bonding with hexagonal shaped extension. It can be described as one layer graphite with one-atom thick. Since graphene contains unique properties (strong, light, excellent conductor and nearly transparent), it should be applied in several chemistry fields (electronic material device, analytical chemistry, …). The large pπ delocalization area absorbed metal atom and other chemical compounds. O3 could react with graphene producing the oxide graphene, and then could be defected-graphene. Defected-graphene (like nanoprous graphene) could be considered as ideal membrane desalination as water or other analytical chemistry using. In the present proposal, the quantum chemistry calculation method could be applied to generate the bind energy and nanoscale structure. According to our previous structure analysis of hexagonal shaped graphene, the calculated Eg of C400 closed to that of real graphene. So, we will use C400 to simulate the absorption phenomena and bind energy of M/graphene with M = Li, Na, Al, Mg, Ca, … The calculated absorption and binding energy of M ion/nanoprous graphene are investigated also. The triangular and square shaped graphene with size and terminated effect are included in this proposal.
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