Adsorption of essential minerals on L-glutamine functionalized zigzag graphene nanoribbon-A first principles DFT study

摘要

The current work focuses on the covalent chemical functionalization of zigzag graphene nanoribbon (ZGNR(6,0)) with the naturally occurring nonessential amino acid l-glutamine (C5H10N2O3) named as, g-ZGNR. The five major essential minerals required for a human body are sodium (Na), potassium (K), calcium (Ca), phosphorous (P) and magnesium (Mg). The changes in the physical and chemical properties of g-ZGNR upon adsorption of these minerals have been investigated. The mineral adsorbed systems are named as gX-ZGNR, in which X = Na/K/Ca/P/Mg respectively. All the calculations were framed out in the premises of the first principles density functional theory using the local density approximation (LDA) and double zeta polarized basis set. The lowest exchange correlation functional, higher partial charges and Gibb's free energy of solvation have been obtained for gCa-ZGNR to validate it as an effective nanocarrier to be used for targeted drug delivery application. (C) 2018 Elsevier B.V. All rights reserved.