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Publikováno v:
Computational and Theoretical Chemistry. 1071:46-52
The generalized gradient approximation based on density functional theory is used to study the geometric structures, electronic properties and hydrogen storage abilities of alkali metal atom decorated C6M6 (M = Li, Na). The most stable site for the L
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49affee4f9405a2aca0410da7d315a73
https://doi.org/10.1016/j.comptc.2015.06.023
https://doi.org/10.1016/j.comptc.2015.06.023
