Al Valence Controls the Coordination and Stability of Cationic Aluminum-Oxygen Clusters in Reactions of Aln+ with Oxygen

The Journal of Physical Chemistry. a
Albert ArmstrongShiv N Khanna

Abstract

The reactivity of cationic aluminum clusters with oxygen is studied via a customized time-of-flight mass spectrometer. Unlike the etching effect for anionic aluminum clusters exposed to oxygen, here, the cationic Al n + clusters react and produce a range of small Al n O m + clusters. Relatively large-mass abundances are found for Al3O4+, Al4O5+, and Al5O7+ at lower O2 reactivity, while at higher O2 concentration, oxygen addition leads to Al2O7+, Al3O6,8-10+, and Al4O7,9+, showing relatively high abundance, and Al5O7+ remains as a stable species dominating the Al5O m + distribution. To understand these results, we have investigated the structures and stabilities of the Al n O m + clusters. First-principles theoretical investigations reveal the structures, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps, fragmentation energies, ionization energies, and Hirshfield charge of the Al n O m + clusters (2 ≤ n ≤ 7; 0 ≤ m ≤ 10). Energetically, Al3O4+, Al4O5+, and Al5O7+ are calculated to be most stable with high fragmentation energies; however, they still allow for the chemisorption of additional O2 with large binding energies leading to clusters with higher O/Al ratios. The stability of the spec...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 4, 2005·Science·Georg KressePeter Varga
Nov 24, 2006·Proceedings of the National Academy of Sciences of the United States of America·J U RevelesA W Castleman
Mar 28, 2007·Angewandte Chemie·Marek SierkaKnut R Asmis
Dec 7, 2007·Journal of the American Chemical Society·Arthur C ReberA Welford Castleman
Oct 16, 2008·Journal of the American Chemical Society·Gabriele SantambrogioJoachim Sauer
Mar 18, 2010·The Journal of Chemical Physics·William J SloughRavindra Pandey
Apr 15, 2010·The Journal of Physical Chemistry. a·Arthur C ReberA W Castleman
Apr 14, 2011·The Journal of Physical Chemistry. a·Serge A Krasnokutski, Friedrich Huisken
May 18, 2011·Chemical Reviews·Jihane Hankache, Oliver S Wenger
Jul 5, 2011·The Journal of Chemical Physics·Satoshi OhmuraPriya Vashishta
Nov 2, 2012·Journal of the American Chemical Society·Zhixun LuoA W Castleman
Nov 28, 2012·Journal of the American Chemical Society·Marissa Baddick AbreuShiv N Khanna
Feb 26, 2013·Journal of the American Chemical Society·Zhixun LuoA W Castleman
Apr 15, 2014·The Journal of Physical Chemistry. a·Jordan C SmithA W Castleman
Feb 11, 2015·The Journal of Chemical Physics·Arthur C Reber, Shiv N Khanna
May 1, 2015·Journal of Chemical Information and Modeling·Qiyao Zhang, Longjiu Cheng
Dec 9, 2008·Journal of Chemical Theory and Computation·Ujjal Das, Krishnan Raghavachari
Mar 5, 2016·The Review of Scientific Instruments·Chengqian YuanJiannian Yao
Apr 21, 2016·Angewandte Chemie·Wan-Lu LiLai-Sheng Wang
Dec 15, 2016·Chemical Reviews·Zhixun LuoShiv N Khanna
Feb 10, 2017·Accounts of Chemical Research·Arthur C Reber, Shiv N Khanna
Nov 23, 2017·The Journal of Chemical Physics·Cameron J GroverShiv N Khanna
May 1, 2016·Chemical Science·Zhixun LuoA W Castleman
May 31, 2019·The Journal of Physical Chemistry. a·Albert ArmstrongShiv N Khanna
Jun 30, 2019·The Journal of Physical Chemistry. a·Brendan C SweenyNicholas S Shuman

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Citations

Dec 23, 2020·Physical Chemistry Chemical Physics : PCCP·Hanyu ZhangSi-Dian Li

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