A study of optical absorption of cysteine-capped CdSe nanoclusters using first-principles calculations

Physical Chemistry Chemical Physics : PCCP
Yingqi CuiMingli Yang

Abstract

Understanding the size-dependent structures and properties of ligand-capped nanoclusters in solvent is of particular interest for the design, synthesis and application of II-VI colloidal QDs. Using DFT and TDDFT calculations, we studied the structure and optical property evolution of the cysteine-capped (CdSe)N clusters of N = 1-10, 13, 16 and 19 in gas, toluene, water and alkaline aqueous solution, and made a comparison with their corresponding bare clusters. The cysteine binds with (CdSe)Nvia several patterns depending on the medium they exist in, affecting the cluster structures and in consequence their optical absorption. In general, the absorption bands of (CdSe)N blueshift when cysteine is added, and the shift varies with the interaction strength between the cluster and the ligand, and the dielectric constant of the solvent. However, bare clusters retain their size sensitivity, in particular the redshift trend with increasing cluster size, and some similarity was noted for the optical absorption of the bare and ligated clusters regardless of the gas or solvent media. Population analysis reveals that the excitations are mainly from orbitals distributing on the (CdSe)N part, while the ligand is negligibly involved in the ex...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 6, 2004·Nature Biotechnology·Paul Alivisatos
Jul 13, 2004·Physical Review Letters·Aaron PuzderGiulia Galli
Oct 4, 2005·Physical Review Letters·J GormanD A Williams
Jan 13, 2006·Journal of the American Chemical Society·Rajan JoseMitsuru Ishikawa
Jul 20, 2006·Bioconjugate Chemistry·James B DelehantyHedi Mattoussi
May 25, 2007·Nature·Victor I KlimovAndrei Piryatinski
Nov 7, 2007·Journal of the American Chemical Society·Wenhao LiuMoungi Bawendi
Jan 12, 2008·Accounts of Chemical Research·Yan Zhao, Donald G Truhlar
Oct 3, 2008·Angewandte Chemie·Arun Kumar BarPartha Sarathi Mukherjee
Dec 3, 2008·The Journal of Chemical Physics·Ping YangSergei Ivanov
Aug 7, 2009·The Journal of Chemical Physics·Talgat M InerbaevYoshiyuki Kawazoe
Aug 13, 2010·Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry·Wenfeng ZhaoM P L Cheung
Jun 2, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Alexey Y KoposovMilan Sykora
Mar 20, 2012·The Journal of Chemical Physics·Minglong JiangKoblar Alan Jackson
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Shengping YuDeyin Wu
May 29, 2013·Physical Chemistry Chemical Physics : PCCP·Jon M AzpirozJesus M Ugalde
Mar 19, 2014·Physical Chemistry Chemical Physics : PCCP·Vitaly Proshchenko, Yuri Dahnovsky
Jan 14, 2014·Journal of Chemical Theory and Computation·Jon M AzpirozIvan Infante
Aug 13, 2013·Journal of Chemical Theory and Computation·Kiet A NguyenPaul N Day

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Citations

Jul 28, 2016·Physical Chemistry Chemical Physics : PCCP·Dennis Palagin, Jonathan P K Doye
Aug 2, 2018·Physical Chemistry Chemical Physics : PCCP·Ting QiChang-Wei Hu
Jan 3, 2019·Journal of Drug Targeting·Shivani BhartiS K Tripathi
Oct 4, 2020·Biosensors & Bioelectronics·Ankan Dutta ChowdhuryEnoch Y Park
Aug 29, 2019·ACS Omega·Takuya KuriharaKiyonori Takegoshi

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