Ab Initio Modelling of B and N in C29 and C29H24 Nanodiamond
Science Direct Working Paper No S1574-0331(04)70618-9
17 Pages Posted: 16 Jan 2018
Date Written: March 2003
An ab initio Density Functional Theory (DFT) study of the structure and stability of a select group of dopants in a diamond nanocrystal is presented. The dopants studied here are Boron and Nitrogen. These atoms have been included institutionally in the center of a 29 atom nanodiamond crystal, and the entire structure relaxed using the Vienna Ab initio Simulation Package (VASP). The relaxed structures are then described by the relaxation energy, the structural (total) energy and a qualitative examination of the overall change in structure and bonding, considered via examination of the electron charge density. It is anticipated that these results will provide a better understanding of the crystal stability of doped nanodiamonds for use in diamond nanodevices.
Keywords: 31.15.Ew, 61.46. w, 64.70.Nd
Suggested Citation: Suggested Citation