Controlling the electronic properties of nanodiamonds via surface chemical functionalization: A DFT study

Noam Brown, Oded Hod*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gaps and relative stabilities are calculated for different surface functionalization schemes and diamond nanocrystal morphologies. The effects of chemical decoration on the size and nature of the HOMO-LUMO gap of the various systems considered are discussed in detail. We conclude that surface chemical functionalization has the potential to become an accessible route for controlling the electronic properties of nanodiamonds.

Original languageEnglish
Pages (from-to)5530-5537
Number of pages8
JournalJournal of Physical Chemistry C
Volume118
Issue number10
DOIs
StatePublished - 13 Mar 2014

Fingerprint

Dive into the research topics of 'Controlling the electronic properties of nanodiamonds via surface chemical functionalization: A DFT study'. Together they form a unique fingerprint.

Cite this