Ab Initio Molecular Dynamics Investigation of the Electronic and Structural Stability of Anionic O2- (H2 O)n , n = 1-16 Clusters

The Journal of Physical Chemistry. a
N GregoryT Luong

Abstract

We report an ab initio molecular dynamics investigation of the electronic and structural stability of water molecules binding to a nucleation O2- particle, O2-(H2O) n with n = 1-16, to ascertain the factors that create particularly stable species. Our results compare well with previous experimental and theoretical reports for clusters with less water content, find three new geometries for species with 7, 9, and 10 water molecules, and determine that 8, 11, 13, and 15 water molecules form remarkably stable structures around O2-. These special clusters correspond to well-defined compact structures formed by cubes and four-member rings made of water's hydrogen bonds interacting with a negative kernel formed by O2- with five water molecules, O2-(H2O)5, in which the negative charge is localized in the first four water molecules, while the fifth molecule provides geometrical stability. We assess the clusters' energetic stability based on dissociation energies, analyze electron detachment energies to understand its geometrical evolution, and investigate its charge distribution based upon isosurfaces of the highest occupied molecular orbital (HOMO). This research can help provide theoretical insight into the starting steps of nucleati...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Mar 18, 2000·Journal of Computer-aided Molecular Design·G Schaftenaar, J H Noordik
Apr 30, 2004·Journal of Computational Chemistry·J Ulises Reveles, Andreas M Köster
Mar 3, 2005·The Journal of Chemical Physics·Han Myoung LeeKwang S Kim
Apr 5, 2005·Angewandte Chemie·Vincenzo AquilantiDavid Cappelletti
Dec 27, 2005·The Journal of Physical Chemistry. B·Jennifer L DashnauJane M Vanderkooi
Jun 30, 2006·The Journal of Physical Chemistry. a·F Ahu AkinAndrei Sanov
Jul 13, 2006·The Journal of Physical Chemistry. a·Victor Ya Antonchenko, Eugene S Kryachko
Jul 13, 2006·The Journal of Physical Chemistry. a·Mary Beth DayGeorge C Shields
Aug 4, 2007·The Journal of Chemical Physics·Sk M AliD K Maity
Nov 24, 2007·Journal of the American Chemical Society·J Ulises RevelesShiv N Khanna
Dec 22, 2007·Chemical Reviews·Philip Ball
Mar 21, 2008·Nature·Philip Ball
Feb 5, 2009·The Journal of Physical Chemistry. a·Jicun LiBaoshan Wang
Jun 16, 2010·Proceedings of the National Academy of Sciences of the United States of America·Aurélien de la LandeDennis R Salahub
Dec 10, 2013·Journal of Computational Chemistry·Shuai JiangWei Huang
May 27, 2014·Journal of Chemical Theory and Computation·Robin ChaudretJean-Philip Piquemal
Nov 23, 2017·The Journal of Chemical Physics·Chamila Chathuranga Dharmawardhana, Toshiko Ichiye

❮ Previous
Next ❯

Citations

Aug 3, 2021·Physical Chemistry Chemical Physics : PCCP·Yu HashimotoHiroto Tachikawa
Feb 13, 2020·The Journal of Physical Chemistry. a·Hiroto Tachikawa

❮ 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.