Open AccessDFT analysis of Thymine adsorption on Ti doped graphene for biosensor applications
Author(s) -
Jawaher Qasem,
Prashant Pardeshi,
Avinash P. Ingle,
Ravindra Karde,
Shamsan Ali,
Baliram Lone
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2070/1/012012
Subject(s) - graphene , thymine , adsorption , biosensor , density functional theory , nucleobase , biomolecule , materials science , homo/lumo , doping , dipole , nanotechnology , chemical physics , chemistry , computational chemistry , dna , molecule , optoelectronics , organic chemistry , biochemistry
Density functional theory quantum chemical calculations have been performed to investigate the adsorption of thymine on pristine graphene (Gr) and Titanium doped graphene (GrTi) in order to explore the potential of doped graphene as adsorbent for biomolecule DNA nucleobase thymine. The various parameters including adsorption energy, mode of charge transfer, dipole moment, HOMO-LUMO gap and DOS confirms the Ti doped graphene can be good candidate as adsorbent for thymine in terms of biosensor applications.