Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

The Journal of Chemical Physics
J G O Ojwang'William A Goddard

Abstract

A parametrized reactive force field model for aluminum ReaxFF(Al) has been developed based on density functional theory (DFT) data. A comparison has been made between DFT and ReaxFF(Al) outputs to ascertain whether ReaxFF(Al) is properly parametrized and to check if the output of the latter has correlation with DFT results. Further checks include comparing the equations of state of condensed phases of Al as calculated from DFT and ReaxFF(Al). There is a good match between the two results, again showing that ReaxFF(Al) is correctly parametrized as per the DFT input. Simulated annealing has been performed on aluminum clusters Al(n) using ReaxFF(Al) to find the stable isomers of the clusters. A plot of stability function versus cluster size shows the existence of highly stable clusters (magic clusters). Quantum mechanically these magic clusters arise due to the complete filling of the orbital shells. However, since force fields do not care about electrons but work on the assumption of validity of Born-Oppenheimer approximation, the magic clusters are therefore correlated with high structural symmetry. There is a rapid decline in surface energy contribution due to the triangulated nature of the surface atoms leading to higher coord...Continue Reading

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Citations

Apr 22, 2011·The Journal of Physical Chemistry. a·Erin G GokenA W Castleman
Feb 19, 2009·The Journal of Chemical Physics·Andrés Aguado, José M López
May 10, 2013·The Journal of Chemical Physics·Abhishek Asthana, Dean R Wheeler
Oct 21, 2011·The Journal of Chemical Physics·J-M SoudanC Angelié
Aug 7, 2009·The Journal of Chemical Physics·J G O OjwangWilliam A Goddard
Sep 15, 2014·The Journal of Chemical Physics·M BasireC Angelié
Dec 7, 2010·Annual Review of Physical Chemistry·Andrés Aguado, Martin F Jarrold
May 6, 2015·Physical Chemistry Chemical Physics : PCCP·G Ramos-SanchezP B Balbuena
Jul 5, 2018·Physical Chemistry Chemical Physics : PCCP·Junais Habeeb Mokkath
Nov 2, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hyunwook KwakAlex V Vasenkov
Jul 30, 2014·Physical Chemistry Chemical Physics : PCCP·Kaushik L JoshiSumathy Raman
Feb 11, 2012·Nanotechnology·S KumarM A Haque
Sep 23, 2018·Proceedings of the National Academy of Sciences of the United States of America·Daniil V IlyinTao Cheng
Nov 17, 2010·The Journal of Physical Chemistry. a·Mojtaba Alipour, Afshan Mohajeri
Mar 10, 2018·The Journal of Physical Chemistry. B·Rudramani PokhrelPrem P Chapagain

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Software Mentioned

ReaxFF NaH
EAM
DFT
VASP
ReaxFF Al
ReaxFF

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