First Principles Investigations of Diamond Ultrananocrystals

Science Direct Working Paper No S1574-0331(04)70619-0

15 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

Presented here are results of ab initio Density Functional Theory (DFT) structural relaxations performed on dehydrogenated and monohydrogenated nanocrystalline diamond structures of octahedral {111} and cuboctahedral morphologies, up to approximately 2nm in diameter. Our results in this size range show an inward transition of dehydrogenated nanodiamond clusters into carbon onion-like structures, with preferential exfoliation of the (111) surfaces, in agreement with experimental observations. However, we have found that this transition may be prevented by monohydrogenation of the surfaces. Bonding of atoms in the surface layers of the relaxed structures, and interlayer bonding has been investigated using the electron charge density.

Keywords: Physical Chemistry, Solid State Chemistry and Materials, Physchem/0303004

Suggested Citation

Barnard, A.S. and Russo, S.P. and Snook, I.K., First Principles Investigations of Diamond Ultrananocrystals (March 2003). Chemistry Preprint Archive Vol. 2003, Issue 3, pp 143-157. Available at SSRN: https://ssrn.com/abstract=3101385

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
83
PlumX Metrics