The nature and role of the gold-krypton interactions in small neutral gold clusters

The Journal of Physical Chemistry. a
Luis A Mancera, David M Benoit

Abstract

We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily expl...Continue Reading

References

Oct 1, 1985·Proceedings of the National Academy of Sciences of the United States of America·W Yang, R G Parr
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 18, 2001·Journal of the American Chemical Society·W P Hu, C H Huang
Dec 20, 2002·Angewandte Chemie·Thomas DrewsKonrad Seppelt
Jan 20, 2005·Journal of the American Chemical Society·Ryan M OlsonMonika Musial
Jan 21, 2006·The Journal of Chemical Physics·Young-Kyu Han
Mar 31, 2006·The Journal of Physical Chemistry. a·Leonardo BelpassiHarry M Quiney
Jun 30, 2006·The Journal of Physical Chemistry. a·André FielickeGerard Meijer
Jul 13, 2006·The Journal of Physical Chemistry. a·Yinghua Shen, Joseph J BelBruno
Mar 9, 2007·The Journal of Chemical Physics·Xi-Bo LiYong-Jian Tang
Jun 15, 2007·The Journal of Chemical Physics·Ryan M Olson, Mark S Gordon
Nov 6, 2007·The Journal of Chemical Physics·Alexander A RusakovAndréi Zaitsevskii
Dec 25, 2007·The Journal of Chemical Physics·André FielickeGerard Meijer
Aug 2, 2008·Science·Philipp GrueneAndré Fielicke
Dec 3, 2008·The Journal of Chemical Physics·Bosiljka Njegic, Mark S Gordon
Dec 3, 2008·The Journal of Chemical Physics·Richard J PlowrightSamuel Leutwyler
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Apr 7, 2009·The Journal of Physical Chemistry. a·Pier Luigi Silvestrelli
Aug 21, 2009·The Journal of Chemical Physics·Behnam Assadollahzadeh, Peter Schwerdtfeger
Jun 10, 2010·The Journal of Chemical Physics·W Scott HopkinsStuart R Mackenzie
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Oct 18, 2011·Beilstein Journal of Nanotechnology·David M BenoitSergey Chulkov
May 19, 2012·Physical Chemistry Chemical Physics : PCCP·K R GeethalakshmiIvan Infante
Dec 5, 2012·The Journal of Physical Chemistry. a·Zahra JamshidiAli Maghari
Dec 22, 2012·Physical Chemistry Chemical Physics : PCCP·Luis A Mancera, David M Benoit

❮ Previous
Next ❯

Citations

Dec 1, 2015·Physical Chemistry Chemical Physics : PCCP·Luis A Mancera, David M Benoit
Jul 25, 2015·Angewandte Chemie·Armin ShayeghiAndré Fielicke
Nov 20, 2016·Journal of Computational Chemistry·Julien Pilmé
Feb 19, 2016·Journal of Chemical Theory and Computation·Martin Rahm
Oct 18, 2019·The Journal of Physical Chemistry. a·Paul MartiniOlof Echt

❮ 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.