From Monolayer-Protected Gold Cluster to Monolayer-Protected Gold-Sulfide Cluster: Geometrical and Electronic Structure Evolutions of Au60 S n (SR)36 (n = 0-12)

ACS Omega
Jing LiYong Pei

Abstract

Thiolate-monolayer-protected gold clusters are usually formulated as AuNSR[Au(I)-SR] x , where AuN and SR[Au(I)-SR] x (x = 0, 1, 2, ...) are the inner gold core and outer protection motifs, respectively. In this work, we theoretically envision a new family of S-atom-doped thiolate-monolayer-protected gold clusters, namely, Au60S n (SR)36 (n = 0-12). A distinct feature of Au60S n (SR)36 nanoclusters (NCs) is that they show a gradual transition from the monolayer-protected metal NC to the SR[Au(I)-(SR)] x oligomer-protected gold-sulfide cluster with the increase of the number of doping S atoms. The possible formation mechanism of the S-atom-doped thiolate-protected gold cluster is investigated, and the size-dependent stability and electronic and optical absorption properties of Au60S n (SR)36 are explored using density functional theory (DFT) calculations. It is found that doping of S atom significantly tails the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and optical absorption properties of thiolate-protected gold cluster, representing a promising way to fabricate new monolayer-protected gold nanoparticles.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 2, 2000·Physical Review Letters·I L GarzonJ M Soler
Feb 8, 2003·Science·Jun LiLai-Sheng Wang
May 19, 2006·The Journal of Physical Chemistry. B·Hannu HäkkinenHenrik Grönbeck
May 23, 2006·Proceedings of the National Academy of Sciences of the United States of America·Satya BulusuXiao Cheng Zeng
Nov 18, 1994·Science·P FenterP Eisenberger
Oct 20, 2007·Science·Pablo D JadzinskyRoger D Kornberg
Feb 9, 2008·Journal of the American Chemical Society·De-en JiangSheng Dai
Mar 7, 2008·Journal of the American Chemical Society·Michael W HeavenRoyce W Murray
Mar 7, 2008·Journal of the American Chemical Society·Jaakko AkolaHenrik Grönbeck
Apr 15, 2008·Journal of the American Chemical Society·Manzhou ZhuRongchao Jin
Jun 4, 2008·Journal of the American Chemical Society·Yong PeiXiao Cheng Zeng
Aug 2, 2008·Science·Philipp GrueneAndré Fielicke
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
May 13, 2009·Journal of the American Chemical Society·Manzhou ZhuRongchao Jin
Sep 4, 2009·Journal of the American Chemical Society·Yong PeiXiao Cheng Zeng
Dec 10, 2009·Nano Letters·Huifeng Qian, Rongchao Jin
Mar 13, 2010·Journal of the American Chemical Society·Huifeng QianRongchao Jin
May 14, 2010·Journal of the American Chemical Society·Hongjun XiangXingao Gong
Jun 3, 2010·Journal of the American Chemical Society·Huifeng QianRongchao Jin
Jul 6, 2010·Accounts of Chemical Research·Joseph F ParkerRoyce W Murray
Jul 21, 2010·Nanoscale·Rongchao Jin
Jun 4, 2011·Journal of the American Chemical Society·Zhikun WuRongchao Jin
Jan 5, 2012·Proceedings of the National Academy of Sciences of the United States of America·Huifeng QianRongchao Jin
May 23, 2012·Nature Chemistry·Hannu Häkkinen
Jun 22, 2012·Nanoscale·Prasenjit MaityTatsuya Tsukuda
Nov 17, 2012·Angewandte Chemie·Chenjie ZengRongchao Jin
Mar 21, 2013·Chemistry, an Asian Journal·Xun YuanJianping Xie
Jun 8, 2013·Journal of the American Chemical Society·De-En JiangSheng Dai
Jul 3, 2013·Journal of the American Chemical Society·Chenjie ZengRongchao Jin
Sep 6, 2013·The Journal of Physical Chemistry. a·Alfredo Tlahuice-FloresRobert L Whetten
Oct 22, 2013·Physical Chemistry Chemical Physics : PCCP·Alfredo Tlahuice-FloresRobert L Whetten
Nov 28, 2013·Journal of the American Chemical Society·Anindita DasRongchao Jin
Nov 28, 2013·Journal of the American Chemical Society·Yong PeiChunyan Liu
Mar 13, 2014·Journal of the American Chemical Society·David CrastoHannu Häkkinen
Aug 16, 2014·Journal of the American Chemical Society·Chenjie ZengRongchao Jin
Aug 26, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·John I Toohey, Arthur J L Cooper
Jan 27, 2015·Angewandte Chemie·Anindita DasRongchao Jin
Feb 3, 2015·Physical Chemistry Chemical Physics : PCCP·A Tlahuice-Flores
Apr 4, 2015·Journal of the American Chemical Society·Amala DassBruce C Noll
Apr 14, 2015·Nanoscale·Jingguo LiJianping Xie
Jul 3, 2015·Angewandte Chemie·Chao LiuRongchao Jin
Aug 6, 2015·Journal of the American Chemical Society·Yuxiang ChenRongchao Jin

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray

Software Mentioned

Amsterdam ADF
Dmol3

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.