Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation

Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation

Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NV-ZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for en...

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Bibliographic Details
Main Author: Mananghaya, Michael
Format: text
Published: Animo Repository 2014
Subjects:
Binding energy
Transition metals
Porphyrins
Graphene
Density functionals
Chemical Engineering
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/2211
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3210/type/native/viewcontent
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Institution: De La Salle University

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https://animorepository.dlsu.edu.ph/faculty_research/2211
https://animorepository.dlsu.edu.ph/context/faculty_research/article/3210/type/native/viewcontent

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