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

See all articles by A.S. Barnard

A.S. Barnard

RMIT University - Department of Applied Physics

S.P. Russo

RMIT University - Department of Applied Physics

I.K. Snook

RMIT University - Department of Applied Physics

Date Written: March 2003

Abstract

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

Barnard, A.S. and Russo, S.P. and Snook, I.K., Ab Initio Modelling of B and N in C29 and C29H24 Nanodiamond (March 2003). Chemistry Preprint Archive Vol. 2003, Issue 3, pp 126-142. Available at SSRN: https://ssrn.com/abstract=3101384

A.S. Barnard (Contact Author)

RMIT University - Department of Applied Physics

GPO BOX 2476V
Melbourne, 3001
Australia

S.P. Russo

RMIT University - Department of Applied Physics

GPO BOX 2476V
Melbourne, 3001
Australia

I.K. Snook

RMIT University - Department of Applied Physics

GPO BOX 2476V
Melbourne, 3001
Australia

Register to save articles to
your library

Register

Paper statistics

Downloads
2
Abstract Views
85
PlumX Metrics