Böyükata, Mustafa; Güvenç, Ziya B.
(Pergamon-Elsevier Science LTD, 2011-07)
Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been ...