Fluorine modification of the surface of diamondoids: A time-dependent density functional study

Tibor Szilvási, A. Gali

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We systematically study the fluorination of nanometer-sized diamond cages, diamondoids, by time-dependent density functional theory. We find that fluorination affects both the highest occupied and lowest unoccupied molecular orbitals. Partial fluorination may decrease the energy of the excited state, and the lowest unoccupied molecular orbital becomes less exposed to the environment around the fluorinated surface. These new features of fluorinated diamondoids could be very useful in several potential applications of fluorescent nanodiamonds such as nitrogen-vacancy center based sensing at nanoscale.

Original languageEnglish
Pages (from-to)4410-4415
Number of pages6
JournalJournal of Physical Chemistry C
Volume118
Issue number8
DOIs
Publication statusPublished - Feb 27 2014

Fingerprint

Fluorination
fluorination
Fluorine
fluorine
Molecular orbitals
molecular orbitals
Nanodiamonds
Diamond
Excited states
Vacancies
Density functional theory
Diamonds
Nitrogen
diamonds
density functional theory
nitrogen
excitation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Fluorine modification of the surface of diamondoids : A time-dependent density functional study. / Szilvási, Tibor; Gali, A.

In: Journal of Physical Chemistry C, Vol. 118, No. 8, 27.02.2014, p. 4410-4415.

Research output: Contribution to journalArticle

@article{d85c6ef4acde4ee39b4f08934c4b8d40,
title = "Fluorine modification of the surface of diamondoids: A time-dependent density functional study",
abstract = "We systematically study the fluorination of nanometer-sized diamond cages, diamondoids, by time-dependent density functional theory. We find that fluorination affects both the highest occupied and lowest unoccupied molecular orbitals. Partial fluorination may decrease the energy of the excited state, and the lowest unoccupied molecular orbital becomes less exposed to the environment around the fluorinated surface. These new features of fluorinated diamondoids could be very useful in several potential applications of fluorescent nanodiamonds such as nitrogen-vacancy center based sensing at nanoscale.",
author = "Tibor Szilv{\'a}si and A. Gali",
year = "2014",
month = "2",
day = "27",
doi = "10.1021/jp410290w",
language = "English",
volume = "118",
pages = "4410--4415",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "8",

}

TY - JOUR

T1 - Fluorine modification of the surface of diamondoids

T2 - A time-dependent density functional study

AU - Szilvási, Tibor

AU - Gali, A.

PY - 2014/2/27

Y1 - 2014/2/27

N2 - We systematically study the fluorination of nanometer-sized diamond cages, diamondoids, by time-dependent density functional theory. We find that fluorination affects both the highest occupied and lowest unoccupied molecular orbitals. Partial fluorination may decrease the energy of the excited state, and the lowest unoccupied molecular orbital becomes less exposed to the environment around the fluorinated surface. These new features of fluorinated diamondoids could be very useful in several potential applications of fluorescent nanodiamonds such as nitrogen-vacancy center based sensing at nanoscale.

AB - We systematically study the fluorination of nanometer-sized diamond cages, diamondoids, by time-dependent density functional theory. We find that fluorination affects both the highest occupied and lowest unoccupied molecular orbitals. Partial fluorination may decrease the energy of the excited state, and the lowest unoccupied molecular orbital becomes less exposed to the environment around the fluorinated surface. These new features of fluorinated diamondoids could be very useful in several potential applications of fluorescent nanodiamonds such as nitrogen-vacancy center based sensing at nanoscale.

UR - http://www.scopus.com/inward/record.url?scp=84896870688&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84896870688&partnerID=8YFLogxK

U2 - 10.1021/jp410290w

DO - 10.1021/jp410290w

M3 - Article

AN - SCOPUS:84896870688

VL - 118

SP - 4410

EP - 4415

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 8

ER -