• 文献标题:   Quantum mechanical study of chemical reactivity of graphene doped with iron in aqueous medium for applications in biomedicine
  • 文献类型:   Article
  • 作  者:   LOPEZCHAVEZ E, GARCIAQUIROZ A, PENACASTANEDA YA, DIAZGONGORA JAI, CASTILLOALVARADO FD
  • 作者关键词:   graphene propertie, biomolecule, interaction graphenebiomolecule, density functional theory, reactivity, biomedical relevance, modeling simulation
  • 出版物名称:   JOURNAL OF NANOPARTICLE RESEARCH
  • ISSN:   1388-0764 EI 1572-896X
  • 通讯作者地址:   Univ Autonoma Ciudad Mexico
  • 被引频次:   0
  • DOI:   10.1007/s11051-019-4687-y
  • 出版年:   2019

▎ 摘  要

This work was made using the density functional theory (DFT) computational method, applying it to a graphene-doped theoretical structure with iron atoms, studied as an isolated molecular system in aqueous medium, using the functional GGA PW91, under Material Studio computational platform, to get the chemical reactivity properties of graphene doped with iron (called Fe-G) that can provide knowledge of binding of biomolecules such as peptides, enzymes, and lipids. We present some electrochemistry properties such electron affinity (EA) and ionization potential (IP). The chemical reactivity was characterized by global indicators such as, chemical potential, chemical hardness, and chemical electrophilicity index. In order to find the zones most prone to nucleophilic, electrophilic, and radical attacks, the calculation of the HOMO-LUMO boundary orbital was carried out, and the corresponding energies were obtained. Local reactivity was studied by using local selectivity descriptors such as Fukui indices.