Density functional study on the bimetallic TimZrn (n + m ≤ 5) clusters and their interactions with H2 Project supported by the Scientific Research Plan Foundation of Sichuan Education Department of China (Grant No. 2014JY0072). |
(color online) HOMO–LUMO energy gaps as a function of the number of Zr atoms for the TimZrn (n + m ≤ 5) clusters. |