Monodispersed Transition Metals Induced Ordinary-Pressure Phase Transformation from Graphite to Diamond: A First-Principles Calculation.

High pressure and high temperature are normally required for the transformation of graphite to diamond; thus, finding a method that allows the transformation to occur under ordinary pressure will be extremely promising for diamond synthesis. Here, it is found that graphite spontaneously transforms into diamond without any pressure by adding monodispersed transition metals, and the universal rules that will help predict the role of certain elements in the phase transition were studied. The results show that the favorable transition metals possess an atomic radius of 0.136-0.160 nm and an unfilled d-orbital of d 2 s 2 -d 7 s 2 , which allow more charge transfer and accumulation at the proper position between the metal and dangling C atoms, leading to stronger metal-C bonds and a lower energy barrier for the transition. This provides a universal method to prepare diamond from graphite under ordinary pressure and also provides a way for the synthesis from sp 2 to sp 3 bonded materials.