Properties and Functionalization of Graphene
A Computational Chemistry Approach

Highlights the role of computational chemistry in modeling, understanding and manipulating graphene properties

Dinadayalane Tandabany (Edited by), Frank Hagelberg (Edited by)

9780128195147, Elsevier Science

Paperback, published 29 April 2022

400 pages, Approx. 100 illustrations
23.5 x 19 x 2.5 cm, 1 kg

Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields.

1. Graphene-Based Devices for Nano-Spintronics 2. Protein interaction with two-dimensional carbon materials 3. Structures, Properties and Applications of Nitrogen Doped Graphene 4. Reversible and Irreversible Functionalization of Graphene 5. Molecule-Graphene Binding Energies from Molecular Mechanics 6. Structural and Electronic Properties of Covalently Functionalized Graphene 7. From Classical to Quantum Dynamics of Atomic and Ionic Species Interacting with Graphene and its Analogue 8. From Ground to Excited Electronic State Dynamics of Electron and Ion Irradiated Graphene Nanomaterials 9. Kinks in buckled graphene stressed and unstressed in the longitudinal direction 10. Graphene - Technology and Integration with Semiconductor Electronics

Subject Areas: Physical chemistry [PNR]