Journal of the American Chemical Society, volume 131, issue 22, pages 7717-7726
Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters
1
Theoretical Division, Center for Nonlinear Studies (CNLS), Chemistry Division, and Center for Integrated Nanotechnologies (CINT), Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Publication type: Journal Article
Publication date: 2009-05-08
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 15
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
We investigate the impact of ligands on the morphology, electronic structure, and optical response of the Cd33Se33 cluster, which overlaps in size with the smallest synthesized CdSe nanocrystal quantum dots (QDs). Our density functional theory calculations demonstrate significant surface reorganization for both the bare cluster and the cluster capped with amine or phosphine oxide model ligands. We observe strong surface−ligand interactions leading to substantial charge redistribution and polarization effects on the surface. These effects result in the development of hybridized states, for which the electronic density is spread over the cluster and the ligands. The loss of one of the passivating ligands leads to either optically dark or bright additional states inside of the band gap, depending on the position of the leaving ligand on the QD surface. However, for fully ligated QDs, neither the ligand-localized nor hybridized molecular orbitals appear as trap states inside or near the band gap of the QD. Instead, being mostly optically dark, dense hybridized states could open new relaxation channels for high-energy photoexcitations. Comparing QDs passivated by different ligands, we also found that hybridized states are denser at the edge of the conduction band of the cluster ligated with phosphine oxide molecules than that with primary amines. Such a different manifestation of ligand binding may potentially lead to faster electron relaxation in QDs passivated by phosphine oxide than by amine ligands.
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4 publications, 1.67%
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4 publications, 1.67%
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4 publications, 1.67%
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3 publications, 1.25%
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3 publications, 1.25%
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2 publications, 0.83%
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2 publications, 0.83%
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2 publications, 0.83%
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Citations by publishers
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140
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American Chemical Society (ACS)
124 publications, 51.67%
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Royal Society of Chemistry (RSC)
31 publications, 12.92%
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Elsevier
21 publications, 8.75%
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Wiley
14 publications, 5.83%
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Springer Nature
13 publications, 5.42%
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American Institute of Physics (AIP)
9 publications, 3.75%
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American Physical Society (APS)
5 publications, 2.08%
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Taylor & Francis
5 publications, 2.08%
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IOP Publishing
4 publications, 1.67%
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Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 0.83%
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Physical Society of Japan
1 publication, 0.42%
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Pleiades Publishing
1 publication, 0.42%
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Annual Reviews
1 publication, 0.42%
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IEEE
1 publication, 0.42%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 0.42%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Kilina S., Ivanov S., Tretiak S. Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters // Journal of the American Chemical Society. 2009. Vol. 131. No. 22. pp. 7717-7726.
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Kilina S., Ivanov S., Tretiak S. Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters // Journal of the American Chemical Society. 2009. Vol. 131. No. 22. pp. 7717-7726.
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TY - JOUR
DO - 10.1021/ja9005749
UR - https://doi.org/10.1021/ja9005749
TI - Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters
T2 - Journal of the American Chemical Society
AU - Kilina, Svetlana
AU - Ivanov, Sergei
AU - Tretiak, Sergei
PY - 2009
DA - 2009/05/08 00:00:00
PB - American Chemical Society (ACS)
SP - 7717-7726
IS - 22
VL - 131
SN - 0002-7863
SN - 1520-5126
ER -
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@article{2009_Kilina,
author = {Svetlana Kilina and Sergei Ivanov and Sergei Tretiak},
title = {Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters},
journal = {Journal of the American Chemical Society},
year = {2009},
volume = {131},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/ja9005749},
number = {22},
pages = {7717--7726},
doi = {10.1021/ja9005749}
}
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Kilina, Svetlana, et al. “Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters.” Journal of the American Chemical Society, vol. 131, no. 22, May. 2009, pp. 7717-7726. https://doi.org/10.1021/ja9005749.