The interaction of H<sub>2</sub> with multidecker C<sub>6−</sub><sub>n</sub>B<sub>n</sub>H<sub>6</sub>Sc (n </ce:hsp>= </ce:hsp>0-6) complexes

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The interaction of H₂ with multidecker C₆₋_nB_nH₆Sc (n = 0-6) complexes

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作者：Fei Tang ; Jianfeng Jia ; ^{jiajf@dns.sxnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Hai-Shun Wu
关键词：C6&minus ; nBnH6Sc ; Kubas interaction ; Binding energy ; Theoretical calculation
刊名：Computational Materials Science
出版年：2016
出版时间：1 February 2016
年：2016
卷：112
期：part_PA
页码：327-332
全文大小：1424 K

文摘

•: The structures and hydrogen storage properties of C_6−nB_nH₆Sc (n = 0–6) units were theoretically investigated.
•: The double hybrid method of MPW2PLYPD was found more suitable for Kubas interaction.
•: Introduction of the B atom enhances the interaction between Sc atom and the C_6−nB_nH₆.
•: C₅B₆H₆Sc, C₄B₂H₆Sc, C₂B₄H₆Sc, and B₆H₆Sc can effectively adsorb four, four, four and three H₂ molecules, respectively.

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