Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/69870
標題: Adsorption of Polar Molecules on Rb/Sr@C-60. A Theoretical Analysis
作者: Chang, C.M.
Jalbout, A.F.
關鍵字: Fullerene
Polar Molecule Interactions
Density Functional Theory (DFT)
Absorption
endohedral li-at-c-60
electronic-structures
carbon nanotubes
charge-transfer
fullerene
c-60
sr-at-c-60
buffer
期刊/報告no:: Journal of Computational and Theoretical Nanoscience, Volume 6, Issue 7, Page(s) 1487-1490.
摘要: The present investigation reports on the interaction of Rb/Sr@C-60 with small polar molecules (H2O, CH3OH, HF, NH3) using Density Functional Theory (DFT) calculations. Our calculations show that in all the computed cases the Rb/Sr@C-60 complexes with the molecules are more stable than without internal atoms.
URI: http://hdl.handle.net/11455/69870
ISSN: 1546-1955
文章連結: http://dx.doi.org/10.1166/jctn.2009.1198
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