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(a) The ground state geometry of the Ti8C12 cluster. The red balls and the blue balls represent Ti and carbon atoms, respectively. (b) The electronic density of states (total and atom projected) of Ti8C12 cluster.
(a) The optimized geometry of the Ti8C12 cluster after initial hydrogen molecule adsorption at 0 K. Each corner and side centered Ti atoms adsorbs three and one hydrogen molecules, respectively. (b) A comparison of the density of state spectrum between Ti8C12 and 16H2@Ti8C12 complex.
(a) and (b) Represent the optimized geometry of the Ti8C12 cluster after addition of hydrogen on the C atom and optimized geometry of the cluster after full coverage with hydrogen, respectively.
Few snapshots of the hydrogenated Ti8C12 clusters during MD simulations at 0 K, 100 K, 150 K, 200 K, 300 K, and 500 K.
A schematic representation of the hydrogen adsorption-desorption process in the Ti8C12 cluster.
The structural parameters and energetics of Sc8C12, Ti8C12, V8C12 clusters.
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