Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scal...
Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations
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Basel: MDPI AG
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English
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Basel: MDPI AG
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We combine the charge equilibration (QEq) method with the modified embedded atom model (MEAM) to describe a series of intermetallic GaxPdy compounds at near DFT accuracy. Apart from structure, energetics and elastic properties, a particular focus is dedicated to the partial charges on Ga and Pd sites in the bulk and on flat/terraced surfaces. By th...
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Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations
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TN_cdi_doaj_primary_oai_doaj_org_article_cf4de53333514705abae16b8f5a9bc53
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_cf4de53333514705abae16b8f5a9bc53
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ISSN
2073-4352
E-ISSN
2073-4352
DOI
10.3390/cryst14070592
