Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between under-coordinated atoms in gold nanostructures

Nanoscale
Xi ZhangChang Q Sun

Abstract

Relativistic density functional theory calculations have been conducted to examine the effect of atomic under-coordination on the crystal structure, binding energy, and electron configuration of cuboctahedral and Marks decahedral gold clusters. Trend consistency between calculations and experimental observations confirmed the predictions made using BOLS correlation theory, suggesting that the shorter-and-stronger bonds between under-coordinated atoms induce local structure relaxation, potential well depression, and the associated local charge and energy densification, as well as the polarization of the otherwise conducting s-electrons (valence charge) by the densely- and tightly-trapped core electrons of which the binding energy shifts positively to deeper energies. Findings are in good agreement with scanning tunneling microscopy/spectroscopy results from monomers, dimers, chain ends, and nanostructures of gold and other metals.

References

Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Mar 6, 2004·Physical Review Letters·S FölschK H Ploog
Sep 28, 2004·Physical Review Letters·Y YamamotoH Hori
Feb 5, 2005·Science·J N Crain, D T Pierce
Oct 20, 2007·Science·Pablo D JadzinskyRoger D Kornberg
Feb 1, 2008·Physical Review Letters·M V RasteiJ P Bucher
Mar 21, 2008·Physical Review Letters·O MironetsJ Kirschner
Mar 26, 2008·The Journal of Chemical Physics·Laura BianchettinRenzo Rosei
Nov 19, 2008·Angewandte Chemie·Chia-Wei HsuYi-Chou Tsai
Mar 14, 2009·Physical Chemistry Chemical Physics : PCCP·Yin-Feng WangChia-Chung Sun
Apr 1, 2009·Nano Letters·Asmaa ElbakryMiriam Breunig
May 22, 2009·Physical Chemistry Chemical Physics : PCCP·Keith P McKenna
Oct 20, 2009·Nano Letters·Lan ChenAndrew Thye Shen Wee

❮ Previous
Next ❯

Citations

Aug 20, 2010·Physical Chemistry Chemical Physics : PCCP·Weitao ZhengChang Q Sun
Jan 31, 2012·Physical Chemistry Chemical Physics : PCCP·Karan BobuatongHidehiro Sakurai
Oct 12, 2013·Physical Chemistry Chemical Physics : PCCP·Xi ZhangHajime Hirao
Apr 3, 2014·Physical Chemistry Chemical Physics : PCCP·Shideh AhmadiChang Q Sun
Nov 24, 2011·Journal of Computational Chemistry·Xiao-Jing LiuPeter Schwerdtfeger
Aug 26, 2014·Physical Chemistry Chemical Physics : PCCP·Shideh AhmadiChang Q Sun
Jul 30, 2014·Physical Chemistry Chemical Physics : PCCP·G A Nemnes, Adela Nicolaev
Jun 26, 2015·Chemical Reviews·Xinjuan LiuChang Q Sun

❮ Previous
Next ❯

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.