Au26 : a case of fluxionality/co-existence

Physical Chemistry Chemical Physics : PCCP
Krati Joshi, Sailaja Krishnamurty

Abstract

The Au26 cluster is one of the widely studied gold clusters in the size range of n = 21-30. It has been proposed in a more recent combined experimental and theoretical study that the neutral Au26 cluster is fluxional. The fluxionality of a cluster is relevant to its catalytic applications. In this context, to explore the extent of fluxionality, Born Oppenheimer Molecular Dynamical (BOMD) simulations are carried out on experimentally and theoretically proposed fluxional Au26 conformations (three compact or core-shell structures and a high symmetry cage structure). The simulations reveal that the high energy golden tube outperforms the ground state structure (compact C2v conformation) as well as the other two low-symmetry compact conformations in terms of thermal stability. The enhancement in the thermal stability is explained on the basis of structural integrity imposed by the open skeleton of shortest bond distances within Au26-Tube. In addition to this, the homogeneous distribution of charges and the strong s-d hybridization exhibited by FMOs are seen to play a pivotal role in increasing the stability of Au26-Tube. The present investigation also reveals that the characteristic fluxionality proposed to exist in the Au26 system ...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 20, 2003·Physical Review Letters·Yoshifumi OshimaKunio Takayanagi
Sep 2, 2004·Angewandte Chemie·Pekka Pyykkö
Mar 25, 2006·The Journal of Chemical Physics·Wei Fa, Jinming Dong
May 23, 2006·Proceedings of the National Academy of Sciences of the United States of America·Satya BulusuXiao Cheng Zeng
Feb 9, 2007·The Journal of Chemical Physics·Patrizia CalaminiciBernardo Zuniga-Gutierrez
Mar 10, 2007·Angewandte Chemie·Anne LechtkenManfred M Kappes
Jan 2, 2008·The Journal of Physical Chemistry. a·Abraham F JalboutIgnacio L Garzón
Mar 7, 2008·Journal of the American Chemical Society·Michael W HeavenRoyce W Murray
Aug 2, 2008·Science·Philipp GrueneAndré Fielicke
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Apr 22, 2010·Journal of the American Chemical Society·Nan ShaoXiao Cheng Zeng
Apr 5, 2013·Nature Communications·Jaekwang LeeSokrates T Pantelides
Jun 8, 2013·Nanoscale·Stefano A SerapianFernando Bresme
Jul 3, 2013·Journal of the American Chemical Society·Chenjie ZengRongchao Jin
Oct 15, 2013·Journal of Computational Chemistry·Pekka Pyykkö
Jun 25, 2014·ACS Nano·Bastian SchaeferLai-Sheng Wang
May 15, 2015·Chemical Communications : Chem Comm·Lei LiXiao Cheng Zeng
Oct 21, 2015·Nature Communications·Shubo TianRongchao Jin
May 28, 2016·Physical Chemistry Chemical Physics : PCCP·Ying-Jin WangSi-Dian Li
Jul 14, 2017·Nanoscale·X J Liu, I P Hamilton

❮ Previous
Next ❯

Citations

Aug 27, 2021·Journal of Computational Chemistry·Pham Vu NhatMinh Tho Nguyen
Jan 29, 2020·The Journal of Physical Chemistry. a·Pham Vu NhatMinh Tho Nguyen

❮ Previous
Next ❯

Methods Mentioned

BETA
transmission electron microscopy

Software Mentioned

deMon

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.

Related Papers

The Journal of Chemical Physics
Mohammed Azeezulla Nazrulla, Sailaja Krishnamurty
The Journal of Chemical Physics
José Manuel Vásquez-PérezPatrizia Calaminici
The Journal of Physical Chemistry. a
Abraham F JalboutIgnacio L Garzón
© 2022 Meta ULC. All rights reserved