Abstract
Density functional theory methods have been utilized to investigate the novel dicationic hydrosilver sandwich compounds, [(Ag n H n )M 2] 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.
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