Density Functional Theory Study of Fe Adatoms on, and Point Defects in Diamond

Abstract

Diamond’s extraordinary physical and chemical qualities, such as its high hardness, thermal conductivity, and electrical resistance,have made it a sought-after material,attracting significant attention in research and studies over the years. Diamond comes into contact with transition metal elements such as Fe and Ni under a variety of conditions. The presence of adsorbate species on diamond surfaces has a significant impact on their electrical, chemical, and physical properties, even at low concentrations. On the context of diamond synthesis, the high pressure-high temperature is an essential technique for producing synthetic diamonds uses transition metal solvent-catalysts. In the geological context, minerals associated with natural diamonds frequently contain transition metals. These minerals, referred as diamond inclusions or inclusion minerals, offer invaluable insight into the geological conditions and processes involved in diamond formation. Natural diamonds contain inclusions of minerals containing transition metals, providing insight into mantle processes and deep Earth geology.