Journal of Physical Chemistry B, volume 113, issue 1, pages 292-301
Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster
Publication type: Journal Article
Publication date: 2008-12-02
Journal:
Journal of Physical Chemistry B
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
We present density functional theory (DFT) structures and time-dependent DFT electronic excitation energies of several small CdSe nanoclusters with the composition Cd(n)Se(n) (n = 3, 6, 10, 13). We examine the effects on the geometries and excitation spectra of the nanoclusters induced by two chemical changes: peptide-binding and ligand passivation. We use cysteine (Cys) and cysteine-cysteine dipeptide (Cys-Cys) as model peptides and hydrogen atoms as surface-bound solvent ligands (or stabilizing agents). By comparing the results calculated for bare, hydrogen-passivated (Cd(n)Se(n)H(2n)), as well as the corresponding Cys- and Cys-Cys- bound clusters (Cd(n)Se(n)-, Cd(n)Se(n)H(2n), -Cys, -Cys-Cys), we find that peptide-binding blue shifts the electronic excitations of bare nanoclusters, but red shifts those of hydrogen-passivated nanoclusters. The carboxyl oxygen and the sulfur atom tend to form a four-centered ring with adjacent two Cd atoms when the CdSe cluster forms covalent bonds with Cys or Cys-Cys. Further, this type of bonds may be distinguishable by significant red shifts of the excitation energies.
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Citations by publishers
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1 publication, 2.44%
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1 publication, 2.44%
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- We do not take into account publications without a DOI.
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Chung S. Y. et al. Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster // Journal of Physical Chemistry B. 2008. Vol. 113. No. 1. pp. 292-301.
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Chung S. Y., Lee S., Liu C., Neuhauser D. Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster // Journal of Physical Chemistry B. 2008. Vol. 113. No. 1. pp. 292-301.
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TY - JOUR
DO - 10.1021/jp8062299
UR - https://doi.org/10.1021/jp8062299
TI - Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster
T2 - Journal of Physical Chemistry B
AU - Liu, Christopher
AU - Chung, Sang Yoon
AU - Lee, Sung-Yul
AU - Neuhauser, Daniel
PY - 2008
DA - 2008/12/02 00:00:00
PB - American Chemical Society (ACS)
SP - 292-301
IS - 1
VL - 113
SN - 1520-6106
SN - 1520-5207
ER -
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@article{2008_Chung,
author = {Christopher Liu and Sang Yoon Chung and Sung-Yul Lee and Daniel Neuhauser},
title = {Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster},
journal = {Journal of Physical Chemistry B},
year = {2008},
volume = {113},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/jp8062299},
number = {1},
pages = {292--301},
doi = {10.1021/jp8062299}
}
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Chung, Sang Yoon, et al. “Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster.” Journal of Physical Chemistry B, vol. 113, no. 1, Dec. 2008, pp. 292-301. https://doi.org/10.1021/jp8062299.