Journal Title
Title of Journal: J Chem Sci
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Abbravation: Journal of Chemical Sciences
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Authors: MICHAEL MANANGHAYA
Publish Date: 2015/01/09
Volume: 126, Issue: 6, Pages: 1737-1742
Abstract
Structures and electronic properties of zigzag graphene nanoribbon ZGNR with pyridine 3NVZGNR functionalized by Scandium Sc at the edge were studied through quantum chemical calculations in the formalism of densityfunctional theory DFT Pyridinelike nitrogen defects is very crucial for enhancing the Sc atom binding to the defects and is thermodynamically favoured During Sc decoration of ZGNR there is a shift from 035 eV small gap semiconductor regime to that of a metal which can be used for band gap tuning by controlled saturation of Sc ZGNR decorated with Sc can attract H2 Upon saturation of multiple H2 in quasimolecular fashion the metallic character is converted to semiconductors of small gap of 010 eV which are predicted to be interesting materials not only for hydrogen storage but also for their band gap engineered propertiesScandium decoration of zigzag graphene nanoribbon with pyridine can attract H2 and upon saturation of multiple H2 in quasimolecular fashion the metallic character is converted to small gap semiconductor of 010 eV predicted to be interesting materials not only for hydrogen storage but also for their band engineering propertiesThis work was supported in part by the Department of Science and Technology Philippine Council for Industry Energy and Emerging Technology Research and Development PCIEERD formerly Philippine Council for Advanced Science and Technology Research and Development DOST PCASTRD and De La Salle University Manila for the acquisition of the Dmol 3 v60 software
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