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

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

doi:10.1063/1.5080351

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

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

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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 language	English
Article number	054302
Number of pages	10
Journal	Journal of Applied Physics
Volume	125
Issue number	5
DOIs	https://doi.org/10.1063/1.5080351
Publication status	Published - 7 Feb 2019

Bibliographical note

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in 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 and may be found at https://aip.scitation.org/doi/10.1063/1.5080351

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1063/1.5080351

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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.",

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AU - Abiman, Poobalasingam

AU - Chroneos, Alexander

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