First principles investigations of nanomaterials for electronic, spintronic and gas storage applications

Abstract

Nanomaterials have become a gold mine for research in the eld of materials science, owing to the incredible variety of novel and technologically desirable properties that one can get out of materials by a reduction in size. Nanomaterials are materials which are restricted to nanometric size in one, two or three dimensions. These include zero dimensional materials like molecules, clusters and nanoparticles [1, 2], one dimensional materials like nanowires, nanotubes and nanoribbons [3{6], two dimensional materials like graphene and surface alloys [7, 8], as well as three dimensional nanostructured materials like nanocomposites [9]. These nanomaterials present a large scope for nding new properties that might be completely di erent from those of conventional bulk materials. To cite just a couple of examples, gold nanoparticle suspensions are known to show colors ranging from red to violet depending on the particle size, and gold and palladium metal nanoparticles become magnetic in contrast to the nonmagnetic bulk [10]. Two dimensional (2D) materials like graphene have led to new ways of structuring materials, and have also led to considerable theoretical advances [11, 12]. In nanomaterials like surface alloys, the traditional rules governing the formation of bulk alloys are no longer valid, and the formation of new surface alloy phases, and novel stabilization mechanisms are possible [8].