DFT study on the structure and stability of Al13Bn±m clusters

Abstract

Al 13 B n ±m clusters were studied by the DFT-UB3LYP/6-311+G(d) method. The variations of structural and electronic properties with the changes of n and m were probed. For the Al 13 B n ±m clusters, the geometry of their stable structures have a high symmetry when n ≤ 2, such as Al 13 B (C 2v), Al 13 B + (C 2v) and Al 13 B 2 + (D 4h). The differences of the Al-B bond lengths between the most stable Al 13 B n ±m clusters are within 0.066 Å, and the energy differences between the isomers (ΔE) are within 1.000 eV for most clusters. The stability sequence of the clusters could be influenced by charges. Most of the lowest-energy structures of Al 13 B n ±m clusters contain the B 2 moiety when n ≥ 3. Overall, the average binding energy of neutral clusters is larger than that of the corresponding anionic clusters, but smaller than that of the cationic clusters. The neutral clusters possess higher stability when n = 3 and 5, while Al 13 B 3 + and Al 13 B 5 + clusters are less stable than their neighbors are. Both the fragmentation energy and second order energy difference indicate that some clusters are more stable than their corresponding differently charged species of the same size.

Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation

“…[13][14][15] The DFT methods are suitable way to study the adsorption behavior of molecule on surface. [16][17][18][19][20] The wave function of calculation is based on the Vanderbilt-type ultrasoft pseudopotentials and a plane-wave expansion. 21 Exchange and correlation were treated with the generalized gradient approximation (GGA).…”