Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer

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• 作者：Bhaskar Chilukuri ; Thomas R. Cundari
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：April 7, 2011
• 年：2011
• 卷：115
• 期：13
• 页码：5997-6003
• 全文大小：886K
• 年卷期：v.115,no.13(April 7, 2011)
• ISSN：1932-7455

文摘

A computational study of the interaction of metal atoms (M鈥? with cyclo-[Au(渭-Pz)]₃ trimer (T) (Pz = Pyrazolate 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鈥?= Al, Au, Cu, La, Ni, Pd, Pt, Ru, Ni) used in electronic devices. Metal (M鈥?sub>M) and ligand (M鈥?sub>L) 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鈥?sub>L); 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鈥?sub>L and the M鈥?sub>M sites of the trimer. Changes in geometry of the trimer upon deposition of the metal atom are negligible for M鈥?sub>M鈭扵 complexes but more change is seen for M鈥?sub>L鈭扵 complexes. All metal atoms except Pd exhibited good orbital hybridization with the gold trimer in M鈥测垝T complexes. These combinations of observations suggest that, for these metal-based, p-type conductors will form stable interfaces with good electron transfer with typical source/drain electrode metals.