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標題: 利用第一原理探討缺陷雙層富勒烯C60@C240儲氫結構
Double-shell C60@C240 Fullerenes with Defects for Hydrogen Storage: An Ab-initio Study
作者: 洪嘉陽
Hong, Jia-Yang
關鍵字: 第一原理;ab-initio;儲氫;富勒烯;史東-威爾斯缺陷;空位缺陷;hydrogen storage;fullerene;Stone-Wales defect;vacancy defect
出版社: 精密工程學系所
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在本論文中係利用第一原理(ab-initio)密度泛函計算史東-威爾斯缺陷(Stone-Wales Defect)與空位缺陷(Vacancy defect)對雙層富勒烯C60@C240儲氫結構之影響,我們分別建立了三種不同氫原子經由富勒烯表面之史東-威爾斯缺陷以及空位缺陷進入雙層富勒烯C60@C240儲氫結構內部路徑,並透過氫原子與含有缺陷之雙層富勒烯C60@C240儲氫結構之交互作用能,了解氫原子經由缺陷進入雙層富勒烯C60@C240儲氫結構所需之能障,分析氫原子進入雙層富勒烯內部儲氫之可能路徑。在含有史東-威爾斯缺陷雙層富勒烯C60@C240儲氫結構研究中,能障最低路徑為在雙層富勒烯C60和C240表面的史東-威爾斯缺陷彼此間接相對,氫原子穿過C240的史東-威爾斯缺陷所需能量為0.7 eV而穿過C60的史東-威爾斯缺陷所需的能量為0.54 eV。在含有空位缺陷雙層富勒烯C60@C240儲氫結構研究中,能障最低路徑為在雙層富勒烯C60和C240表面的雙顆空位缺陷彼此直接相對,氫原子穿過C240的雙顆原子空位缺陷所需能量為2.81 eV而穿過C60的雙顆原子空位缺陷所需的能量為0.98 eV。

This work clearly shows the effect of Stone-Wales defect and vacancy defect on the hydrogen storage according to ab-initio calculations, which are also used to search for the most favorable energy pathway for H atom to migrate from the defects to the double-layer fullerene among three hypothesis paths. As regarding the Stone-Wales defects in the double-layer fullerene, the most favorable energy pathway locates between adjacently indirect Stone-Wales defects on the surface of C60 and C240 in the double-layer fullerene. The C60 and C240 energy barriers for H atom migration are 0.54 and 0.7 eV, respectively. As considering the vacancy defects in the double-layer fullerene, the most favorable energy pathway exists between adjacently direct double-vacancy defects. The C60 and C240 energy barriers for the H atom migration are 0.98 and 2.81 eV, respectively.
其他識別: U0005-0207201317575200
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