(a) The second lowest unoccupied molecular orbital (LUMO+1) of Al17 cluster. (b) The Al17H2O complex with the H2O molecule adsorbed on the highest occupied molecular orbital (HOMO) site. (c) The Al17H2O complex with the H2O molecule adsorbed on the Lewis acid site. (d) The Al17HO complex with the HO adsorbed on the Lewis acid site. The Lewis acid sites were shown in pink.
The most stable geometries of AlnH2O complexes for n = 2–25. The red and white spheres represent oxygen and hydrogen atoms, respectively.
The average binding energies per atom (a) and the fragmentation energies (b) for the lowest energy AlnH2O complexes and the corresponding bare Aln clusters (n = 2–25). The energy is in eV.
The adsorption energies of H2O molecule and dissociation energies of one H from H2O for the most stable configurations of AlnH2O complexes as a function of n (n = 2–25). The energy is in eV.
The Al–O bond lengths for the most stable configurations of AlnH2O (n = 2–25) complexes. The length is in Å.
The partial density of states (PDOS) for the most stable isomers of Al17H2O and Al24H2O complexes, namely, 17A and 24A. (a) and (b) show PDOS of the H, O atoms along with the Al atom adsorbing a H2O molecule (marked with “Al1”) of 17A and 24A, respectively. The “Al2” represents the PDOS of an Al atom at the equivalent site but having no adsorbate. The “s” and “p” orbital contributions are represented by the solid line and dotted line, respectively. The vertical dashed line denotes the Fermi level.
Comparisons of spin-multiplicity (spin), bond length R(Å) and harmonic vibrational frequencies ω (cm−1) of Al2 between the previous results and our predictions.
Spin multiplicities (Spin), average Al–Al, Al–O, O–H bond lengths (R) and coordination numbers (CNs), binding energies per atom (E b ), fragmentation energies (E f ), adsorption energies (E ads ) and the dissociation energies (E dis ) of the lowest energy isomers of Al2–25H2O complexes. The corresponding average Al–Al distances, CNs for the bare Aln clusters and bulk Al along with the H–O bond length and dissociation energy of an isolated H2O are also listed for comparison. The length and energy are in Å and eV, respectively.
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