Optical properties and structure of nanodiamonds

We present a theoretical study of the structure and optical properties of nanodiamonds. Using ab initio molecular dynamics simulation, we confirm that quantum confinement effects become negligible between 2 and 3 nm in size. In this size domain, specific surface reconstructions occur upon sample deh...

Full description

Saved in:
Bibliographic Details
Published in:Journal of electroanalytical chemistry (1992) 2005-10, Vol.584 (1), p.9-12
Main Authors: Raty, J.Y., Galli, G.
Format: Article
Language:English
Subjects:
Ab initio simulation
Absorption
Chemistry
Chimie
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Diamond
Electrical & electronics engineering
Engineering, computing & technology
Exact sciences and technology
Fullerene
Ingénierie électrique & électronique
Ingénierie, informatique & technologie
Nanocrystals and nanoparticles
Nanoparticle
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures
Physical, chemical, mathematical & earth Sciences
Physics
Physique, chimie, mathématiques & sciences de la terre
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present a theoretical study of the structure and optical properties of nanodiamonds. Using ab initio molecular dynamics simulation, we confirm that quantum confinement effects become negligible between 2 and 3 nm in size. In this size domain, specific surface reconstructions occur upon sample dehydrogenation, leading to fullerene-capped structures, or ‘bucky diamonds’ with absorption spectra similar to the experiment. We finally show that the HOMO and LUMO states are interface states in the reconstructed structures.
ISSN:1572-6657
0022-0728
1873-2569
DOI:10.1016/j.jelechem.2004.10.032