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AuthorHassan, Walid M.I.
AuthorVerma, Amit
AuthorNekovei, Reza
AuthorJeyakumar, R.
AuthorKhader, Mahmoud M.
Available date2021-04-08T09:00:44Z
Publication Date2016
Publication NameNanotechnology Materials and Devices Conference, NMDC 2015
ResourceScopus
URIhttp://dx.doi.org/10.1109/NMDC.2015.7439264
URIhttp://hdl.handle.net/10576/18101
AbstractThe theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ascending order starting from hydroxyl group above or below the graphene sheet, one of the epoxy bridge bonds, phenolic, OH of carboxylic acid, hydroxyl groups on the terminals, and the hardest to break carboxylic groups. The break of carboxylic group starts on their OH part rather than C=O part.
Languageen
PublisherInstitute of Electrical and Electronics Engineers Inc.
SubjectBonding forces
Carbon
Density functional theory
Infrared spectra
Sheet materials
TitleTheoretical investigation of the oxygen bond dissociation energies in graphene oxide
TypeConference Paper
dc.accessType Abstract Only


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