Title :
First-principles study of interaction of lithium atoms with H-adsorbed (3, 3) single-walled carbon nanotube
Author :
Zhi-Jun Jia ; Shun-Fu Xu ; Guang Yuan ; Lin-Peng Li
Author_Institution :
Coll. of Inf. Sci. & Eng., Ocean Univ. of China, Tsingtao, China
Abstract :
In this paper, we have employed density functional theory to investigate the adsorption mechanisms of one lithium atom on sidewalls of H-adsorbed (3, 3) single-walled carbon nanotubes (SWCNTs) which have vacancy defects. An understanding of influence of hydrogen adsorption and vacancy defects on lithium adsorption is obtained.
Keywords :
ab initio calculations; adsorption; carbon nanotubes; density functional theory; electronic structure; hydrogen; lithium; vacancies (crystal); H-C; Li; adsorption; density functional theory; electronic structure; first principles calculation; hydrogen-adsorbed (3, 3) single walled carbon nanotube; lithium atom interaction; vacancy defects; Carbon; Carbon nanotubes; Density functional theory; Hydrogen; Lattices; Lithium; adsorption energy; carbon nanotube; density functional theory;
Conference_Titel :
Vacuum Electron Sources Conference (IVESC), 2012 IEEE Ninth International
Conference_Location :
Monterey, CA
Print_ISBN :
978-1-4673-0368-2
DOI :
10.1109/IVESC.2012.6264194
