Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study

Density functional theory methods have been utilized to investigate the novel dicationic hydrosilver sandwich compounds, [(AgnHn)M2]2+ (n = 4, 5; M = Be, Mg, and Ca). The two alkaline-earth metal atoms were found to form a single bond. The NBO analyses show that with the increase of ionic potential of the alkaline-earth metal, the positive charge diffuses more and more weakly. The hydrosilver rings do not change much except for a little departure of the hydrogen atoms. This series of dicationic complexes may be stabilized with the aid of strong electron acceptor and form one dimensional nanostructures.