THE STRUCTURAL AND ELECTRONIC PROPERTIES OF n-POLYPYRROLE/ HOLLOW GOLD MONOLAYER HYBRID NANOSTRUCTURES BY AB-INITIO SIMULATIONS
Küçük Resim Yok
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Virtual Inst Physics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Gold Monolayer, Gold/ Ppy Nanocomposites, Interface Interactions, Occupied Frontier Orbital Energies, Nanoparticles
Kaynak
Journal Of Optoelectronic And Biomedical Materials
WoS Q Değeri
N/A
Scopus Q Değeri
Cilt
11
Sayı
1
