Ab Initio Modelling of B and N in Diamond Nanowires

Science Direct Working Paper No S1574-0331(04)70620-7

19 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 in this study is an analysis of the bonding and structural properties of dehydrogenated and hydrogenated doped cylindrical diamond nanowires calculated using the Vienna Ab initio Simulation Package (VASP), employing Density Functional Theory (DFT) within the Generalised Gradient Approximation (GGA). The dopants studied here have been inserted substitutionally along the axis of an infinite, one dimensional diamond nanowire, and include the single electron acceptor boron and the single electron donor nitrogen. The doped nanowires have then been rerelaxed, and properties compared to the undoped structures. Structural properties of relaxed nanowires considered here include an examination bonding via the electron charge density; with the aim of providing a better understanding of the effects of dopants on the stability of diamond nanostructures and nanodevices.

Keywords: Physical Chemistry > Solid State Chemistry and Materials, physchem/0303005

Suggested Citation

Barnard, A.S. and Russo, S.P. and Snook, I.K., Ab Initio Modelling of B and N in Diamond Nanowires (March 2003). Chemistry Preprint Archive Vol. 2003, Issue 3, pp 158-176. Available at SSRN: https://ssrn.com/abstract=3101387

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

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