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THE STRUCTURAL AND ELECTRONIC PROPERTIES OF n-POLYPYRROLE/ HOLLOW GOLD MONOLAYER HYBRID NANOSTRUCTURES BY AB-INITIO SIMULATIONS
(Virtual Inst Physics, 2019) Dalgic, S. S.; Yavuz, S. S.; Dalgic, S.; Kandemirli, F.
In this work, we have investigated the new generation hybrid nanostmctures combined with n-Polypyrolle monomer and hollow Au monolayer surfaces by ab-inito simulation method. Interfacial interactions between n-PPy monomer and the hollow FCC Au monolayer surfaces have obtained by density functional calculations (DFT) using the GAUSSIAN 09 program package. We have considered the one and two monomer of PPy located at inner part of hollow monolayer of gold (100) surfaces. Optimized geometry, Quantum chemical calculations of hybrid nanostmctures have obtained. The results show that the interface energy increases the number of PPy monomer increases. And depends on the position of the n-PPy deposited in the hollow Au (100) monolayer. It has found that the electron transfers from n-PPy to monolayer surface of the hybrid structure.