Date: March 10, 2011
Creator: Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Description: This article discusses modeling the deposition of metal atoms on a p-Type organometallic conductor. A computational study of the interaction of metal atoms (M') with cyclo-[Au(μ-Pz)]₃ trimer (T) (Pz = Pyrazo-late ligand), a p-type organometallic semiconductor is reported in this article. The metal atoms chosen for the study are both high and low work function electrode metals (M' = Al, Au, Cu, La, Ni, Pd, Pt, Ru, Ni) used in electronic devices. Metal (M'м) and ligand (M'ʟ) sites of the gold trimer are investigated as the possible sites of deposition for the metal atoms. Examination of metal binding, geometric, and electronic properties indicated that low work function metals La and Ti favor the ligand coordination (M'ʟ); Al, Au, Cu, Ni, Pt, and Ru favor coordination to the metal (i.e., gold) site of the trimer. Pd has equal stability at both the M'ʟ and the M'м sites of the trimer. Changes in geometry of the trimer upon deposition of the metal atom are negligible for M'м-T complexes but more change is seen for M'ʟ-T complexes. All metal atoms except Pd exhibited good orbital hybridization with the gold trimer in M'-T complexes. These combinations of observations suggest that, for these metal-based, p-type ...
Contributing Partner: UNT College of Arts and Sciences