Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = -2 - +3) ions.

The original version of this article unfortunately contained a mistake. "Southwest Minzu Nationalities" in affiliation 1 should be "Southwest Minzu University".

Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = -2 - +3) ions.

Al17 clusters exhibit apparent changes in curvature, which resemble macroscopic metal tips. Here, we show, using the density functional theory method, how surface charges of Al17q (q = -2 to +3) ions affect the adsorption and dissociation behavior of HCl molecules. Geometries, adsorption energies, vibrational frequencies, Mulliken population analysis and transition states of (Al17HCl)q (q = -2 to +3) adsorption complexes were studied. The results revealed that HCl molecules tend to locate on tip sites of the Al17q (q = -2 to +3) ions. Anionic adsorption complexes are prone to H affinity adsorption, whereas cationic adsorption complexes favor Cl-affinity adsorptions. These adsorption behaviors look quite like macroscopic tip effects. H-Cl bonds of the adsorption complexes weaken with an increase in either positive or negative charge. Dissociation barriers of the H-Cl bonds exhibit binding energies that are 2 orders of magnitude smaller than those of an isolated HCl molecule. Considering adsorption energies and dissociation barriers comprehensively, HCl molecules should dissociate spontaneously for all the models considered. Generally, the more negative charges the clusters carry, the more energy the reaction will release. Graphical abstract Dissociation barriers of the H-Cl bonds in Al17q (q = -2 - +3) cluster ions exhibit energy barriers ~2 orders of magnitude smaller than isolated HCI molecules.

Well-defined linear Au n (n = 2-4) chains encapsulated in SWCNTs: a DFT study.

One-dimensional (1D) gold nanostructures have been extensively studied due to their potential applications in nanoelectronic devices. Using first-principles calculations, composites consisting of a well-defined linear Au n (n = 2-4) chain encapsulated in a (9,0) single-walled carbon nanotube (SWCNT) were studied. The translational energy barrier of a single Au atom in a (9,0) SWCNT was found to be 0.03 eV. This low barrier guaranteed the formation of Au n @ (9,0) SWCNT (n = 1-4) composites. Bond lengths, differential charge densities, and electronic band structures of the composites were studied. The average Au-Au bond lengths in the composites were found to be almost the same as those in the corresponding free-standing linear Au n . The average bond length increased as the number of Au atoms increased. Charge transfer in all of these composites was slight, although a few valence electrons were transferred from the (9,0) SWCNT and the Au chains to intercalations. The conductivities of the encapsulated linear Au n (n = 2-4) chains were enhanced to some extent by encapsulating them in the SWCNT.