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

Noam Brown; Oded Hod

doi:https://doi.org/10.1021/jp409236t

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

Noam Brown, Oded Hod

School of Chemistry

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	5530-5537
Number of pages	8
Journal	Journal of Physical chemistry c
Volume	118
Issue number	10
DOIs	https://doi.org/10.1021/jp409236t
State	Published - 13 Mar 2014

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Surfaces, Coatings and Films
Physical and Theoretical Chemistry

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https://doi.org/10.1021/jp409236t

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title = "Controlling the electronic properties of nanodiamonds via surface chemical functionalization: A DFT study",

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.",

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doi = "https://doi.org/10.1021/jp409236t",

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N2 - 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.

AB - 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.

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DO - https://doi.org/10.1021/jp409236t

M3 - مقالة

SN - 1932-7447

VL - 118

SP - 5530

EP - 5537

JO - Journal of Physical chemistry c

JF - Journal of Physical chemistry c

IS - 10

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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