Binding properties of a nitrogen atom onto an anionic golden fullerene Au - 16

Gunn Kim; Seoung Hun Kang; Chan Young Lim; Young Kyun Kwon

doi:10.1016/j.cplett.2012.07.025

Binding properties of a nitrogen atom onto an anionic golden fullerene Au ^- ₁₆

Gunn Kim, Seoung Hun Kang, Chan Young Lim, Young Kyun Kwon

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

3 Scopus citations

Abstract

Using density functional theory, we examine the effects of a nitrogen atom adsorbed onto an anionic golden cage (Au16-) on the properties of the nanocage. For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the atop sites by ∼1 eV. When the N atom is adsorbed on the cage, electrons are transferred to nitrogen from Au16-. The nitrogen atom may move thermally from the exterior to the interior through a bridge site. In infrared spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.

Original language	English
Pages (from-to)	83-87
Number of pages	5
Journal	Chemical Physics Letters
Volume	545
DOIs	https://doi.org/10.1016/j.cplett.2012.07.025
State	Published - Aug 30 2012
Externally published	Yes

Funding

G.K. thanks the Basic Research Program (Grant No. 2012-0001743) and the Priority Research Center Program (Grant No. 2012-0005859) of the Korean Government Ministry of Education, Science and Technology. Y.K. gratefully acknowledges the financial support from the National Research Foundation of Korea (Grant Nos. 2011-0002456 and 2011-0016188). Some portion of our computational work was done using the resources of the KISTI Supercomputing Center (KSC-2011-C1-04 and KSC-2011-C1-19).

Funders	Funder number
National Research Foundation of Korea	2011-0002456, 2011-0016188
Ministry of Education, Science and Technology

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10.1016/j.cplett.2012.07.025

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abstract = "Using density functional theory, we examine the effects of a nitrogen atom adsorbed onto an anionic golden cage (Au16-) on the properties of the nanocage. For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the atop sites by ∼1 eV. When the N atom is adsorbed on the cage, electrons are transferred to nitrogen from Au16-. The nitrogen atom may move thermally from the exterior to the interior through a bridge site. In infrared spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.",

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AU - Lim, Chan Young

AU - Kwon, Young Kyun

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AB - Using density functional theory, we examine the effects of a nitrogen atom adsorbed onto an anionic golden cage (Au16-) on the properties of the nanocage. For the exohedral adsorption that is more stable than the endohedral doping, the bridge and hollow sites have larger binding energies than the atop sites by ∼1 eV. When the N atom is adsorbed on the cage, electrons are transferred to nitrogen from Au16-. The nitrogen atom may move thermally from the exterior to the interior through a bridge site. In infrared spectra, exohedral doping causes greater intensities at higher frequencies than endohedral doping.

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JF - Chemical Physics Letters

ER -

Binding properties of a nitrogen atom onto an anionic golden fullerene Au ^- ₁₆

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