Cadmium trapping by C60 and B-, Si-, and N-doped C60

Navaratnarajah Kuganathan, Namasivayam Selvanantharajah, Poobalasuntharam Iyngaran, Poobalasingam Abiman, Alexander Chroneos

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The removal of heavy metals from the environment has attracted considerable attention as they are toxic and non-biodegradable or destroyable. To minimize their hazard, they should be removed through either physical or chemical capture. Cadmium is a heavy metal that can lead to severe risks to human health. Using the density functional theory with a dispersion correction (DFT + D), we predict the structures and energies of Cd trapped by C60. Furthermore, we substitutionally doped C60 with a single B, Si, and N and examined its trapping behavior. The lowest substitutional energy was calculated for B. Significant enhancement in trapping is observed with B and Si doping outside the surface in particular and our results warrant further experimental investigation.
Original languageEnglish
Article number054302
Pages (from-to)054302-054302-9
Number of pages10
JournalJournal of Applied Physics
Volume125
Issue number5
DOIs
Publication statusPublished - 7 Feb 2019

Fingerprint

heavy metals
cadmium
trapping
hazards
health
density functional theory
energy
augmentation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Kuganathan, N., Selvanantharajah, N., Iyngaran, P., Abiman, P., & Chroneos, A. (2019). Cadmium trapping by C60 and B-, Si-, and N-doped C60. Journal of Applied Physics, 125(5), 054302-054302-9. [054302]. https://doi.org/10.1063/1.5080351

Cadmium trapping by C60 and B-, Si-, and N-doped C60. / Kuganathan, Navaratnarajah; Selvanantharajah, Namasivayam; Iyngaran, Poobalasuntharam; Abiman, Poobalasingam; Chroneos, Alexander.

In: Journal of Applied Physics, Vol. 125, No. 5, 054302, 07.02.2019, p. 054302-054302-9.

Research output: Contribution to journalArticle

Kuganathan, N, Selvanantharajah, N, Iyngaran, P, Abiman, P & Chroneos, A 2019, 'Cadmium trapping by C60 and B-, Si-, and N-doped C60' Journal of Applied Physics, vol. 125, no. 5, 054302, pp. 054302-054302-9. https://doi.org/10.1063/1.5080351
Kuganathan N, Selvanantharajah N, Iyngaran P, Abiman P, Chroneos A. Cadmium trapping by C60 and B-, Si-, and N-doped C60. Journal of Applied Physics. 2019 Feb 7;125(5):054302-054302-9. 054302. https://doi.org/10.1063/1.5080351
Kuganathan, Navaratnarajah ; Selvanantharajah, Namasivayam ; Iyngaran, Poobalasuntharam ; Abiman, Poobalasingam ; Chroneos, Alexander. / Cadmium trapping by C60 and B-, Si-, and N-doped C60. In: Journal of Applied Physics. 2019 ; Vol. 125, No. 5. pp. 054302-054302-9.
@article{353c8220ba954e27b85d682fe1c40347,
title = "Cadmium trapping by C60 and B-, Si-, and N-doped C60",
abstract = "The removal of heavy metals from the environment has attracted considerable attention as they are toxic and non-biodegradable or destroyable. To minimize their hazard, they should be removed through either physical or chemical capture. Cadmium is a heavy metal that can lead to severe risks to human health. Using the density functional theory with a dispersion correction (DFT + D), we predict the structures and energies of Cd trapped by C60. Furthermore, we substitutionally doped C60 with a single B, Si, and N and examined its trapping behavior. The lowest substitutional energy was calculated for B. Significant enhancement in trapping is observed with B and Si doping outside the surface in particular and our results warrant further experimental investigation.",
author = "Navaratnarajah Kuganathan and Namasivayam Selvanantharajah and Poobalasuntharam Iyngaran and Poobalasingam Abiman and Alexander Chroneos",
year = "2019",
month = "2",
day = "7",
doi = "10.1063/1.5080351",
language = "English",
volume = "125",
pages = "054302--054302--9",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics",
number = "5",

}

TY - JOUR

T1 - Cadmium trapping by C60 and B-, Si-, and N-doped C60

AU - Kuganathan, Navaratnarajah

AU - Selvanantharajah, Namasivayam

AU - Iyngaran, Poobalasuntharam

AU - Abiman, Poobalasingam

AU - Chroneos, Alexander

PY - 2019/2/7

Y1 - 2019/2/7

N2 - The removal of heavy metals from the environment has attracted considerable attention as they are toxic and non-biodegradable or destroyable. To minimize their hazard, they should be removed through either physical or chemical capture. Cadmium is a heavy metal that can lead to severe risks to human health. Using the density functional theory with a dispersion correction (DFT + D), we predict the structures and energies of Cd trapped by C60. Furthermore, we substitutionally doped C60 with a single B, Si, and N and examined its trapping behavior. The lowest substitutional energy was calculated for B. Significant enhancement in trapping is observed with B and Si doping outside the surface in particular and our results warrant further experimental investigation.

AB - The removal of heavy metals from the environment has attracted considerable attention as they are toxic and non-biodegradable or destroyable. To minimize their hazard, they should be removed through either physical or chemical capture. Cadmium is a heavy metal that can lead to severe risks to human health. Using the density functional theory with a dispersion correction (DFT + D), we predict the structures and energies of Cd trapped by C60. Furthermore, we substitutionally doped C60 with a single B, Si, and N and examined its trapping behavior. The lowest substitutional energy was calculated for B. Significant enhancement in trapping is observed with B and Si doping outside the surface in particular and our results warrant further experimental investigation.

UR - http://www.scopus.com/inward/record.url?scp=85061310622&partnerID=8YFLogxK

U2 - 10.1063/1.5080351

DO - 10.1063/1.5080351

M3 - Article

VL - 125

SP - 054302-054302-9

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 5

M1 - 054302

ER -