Frist principles design of nanomaterials : tuning electronic, magnetic, chemical and topological properties

Abstract

Nanomaterials, or materials at nanometric dimensions, show properties that are completely different from their bulk counterparts, due to a high surface to volume ratio, and the possible appearance of quantum effects.[1] Examples of nanomaterials include zero-dimensional materials like molecules and nanoparticles,[2, 3] one-dimensional materials like nanowires, nanotubes, nanoribbons,[3–6] and two-dimensional materials such as monolayers and surfaces.[7, 8] The conceptual origin of the broad area of nanoscience and technology, can possibly be traced back to Nobel laureate physicist Prof. Richard P. Feynman’s 1959 lecture, ‘There’s plenty of room at the bottom’,[9] where he indicated that it might be possible to manipulate atoms and molecules to change the properties of materials. The field of nanoscience got a major boost with the discovery of the scanning tunneling microscope in 1981,[10] and the atomic force microscope in 1982,[11] which enabled experimentalists to ‘directly’ observe phenomena such as surface reconstruction, defect formation, adsorption, nanocatalysis, etc.[12–14] Advances in computational power due to rapid development in semiconductor technology in line with Moore’s law,[15] also aided the discovery of new materials with novel properties.