Controlling the Electronic Properties of Nanodiamonds Via Surface Chemical Functionalization: A DFT Study

Noam Brown; Oded Hod

doi:10.1021/jp409236t

Controlling the Electronic Properties of Nanodiamonds Via Surface Chemical Functionalization: A DFT Study

Materials Science 2014-03-26 v1 Mesoscale and Nanoscale Physics Chemical Physics Computational Physics

Authors: Noam Brown , Oded Hod

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Abstract

The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap 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.

Keywords

nanodiamonds electronic properties surface chemical functionalization density functional theory homo-lumo gap nanocrystal morphologies chemical decoration

Cite

@article{arxiv.1309.3906,
  title  = {Controlling the Electronic Properties of Nanodiamonds Via Surface Chemical Functionalization: A DFT Study},
  author = {Noam Brown and Oded Hod},
  journal= {arXiv preprint arXiv:1309.3906},
  year   = {2014}
}

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