<p>The coalescence of Ag and Pt nanoparticles was performed by molecular dynamics simulations. In the first case, we investigate the temperature effect on the coalescence of Ag and Pt nanoparticles with same geometric structure and a truncated octahedron (TO) of 140 Ag atoms (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\({Ag}_{140}^{TO}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Ag</mi> </mrow> <mrow> <mn>140</mn> </mrow> <mrow> <mi mathvariant="italic">TO</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation>) collides with a TO of 140 Pt atoms (<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq2.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="40" /> </InlineMediaObject> <EquationSource Format="TEX">\({Pt}_{140}^{TO}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Pt</mi> </mrow> <mrow> <mn>140</mn> </mrow> <mrow> <mi mathvariant="italic">TO</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation>) and an icosahedral (Ih) of 147 Ag atoms (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq3.gif" Format="GIF" Height="22" Rendition="HTML" Resolution="72" Type="Linedraw" Width="41" /> </InlineMediaObject> <EquationSource Format="TEX">\({Ag}_{147}^{Ih}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Ag</mi> </mrow> <mrow> <mn>147</mn> </mrow> <mrow> <mi mathvariant="italic">Ih</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation>) collides with an Ih of 147 Pt atoms (<InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq4.gif" Format="GIF" Height="22" Rendition="HTML" Resolution="72" Type="Linedraw" Width="39" /> </InlineMediaObject> <EquationSource Format="TEX">\({Pt}_{147}^{Ih}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Pt</mi> </mrow> <mrow> <mn>147</mn> </mrow> <mrow> <mi mathvariant="italic">Ih</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation>). Then, we consider the coalescence of Ag and Pt nanoparticles with different geometric structures and <InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="43" /> </InlineMediaObject> <EquationSource Format="TEX">\({Ag}_{140}^{TO}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Ag</mi> </mrow> <mrow> <mn>140</mn> </mrow> <mrow> <mi mathvariant="italic">TO</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation> collides with <InlineEquation ID="IEq6"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq4.gif" Format="GIF" Height="22" Rendition="HTML" Resolution="72" Type="Linedraw" Width="39" /> </InlineMediaObject> <EquationSource Format="TEX">\({Pt}_{147}^{Ih}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Pt</mi> </mrow> <mrow> <mn>147</mn> </mrow> <mrow> <mi mathvariant="italic">Ih</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation> and <InlineEquation ID="IEq7"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq3.gif" Format="GIF" Height="22" Rendition="HTML" Resolution="72" Type="Linedraw" Width="41" /> </InlineMediaObject> <EquationSource Format="TEX">\({Ag}_{147}^{Ih}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Ag</mi> </mrow> <mrow> <mn>147</mn> </mrow> <mrow> <mi mathvariant="italic">Ih</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation> collides with <InlineEquation ID="IEq8"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11051_2025_6331_Article_IEq2.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="40" /> </InlineMediaObject> <EquationSource Format="TEX">\({Pt}_{140}^{TO}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mrow> <mi mathvariant="italic">Pt</mi> </mrow> <mrow> <mn>140</mn> </mrow> <mrow> <mi mathvariant="italic">TO</mi> </mrow> </msubsup> </math></EquationSource> </InlineEquation>. In order to underline the role of temperature in the coalescence process, it is simulated at five different temperatures (400, 450, 500, 550, and 600&#xa0;K) and we analyze structural and chemical ordering changes using some descriptors such as radius of gyration and common neighbor analysis (CNA) for all systems considered.</p>

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Geometric structure and temperature effects on the coalescence of Ag-Pt nanoparticles

  • Nagihan Zorlu,
  • Songül Taran,
  • Haydar Arslan

摘要

The coalescence of Ag and Pt nanoparticles was performed by molecular dynamics simulations. In the first case, we investigate the temperature effect on the coalescence of Ag and Pt nanoparticles with same geometric structure and a truncated octahedron (TO) of 140 Ag atoms ( \({Ag}_{140}^{TO}\) Ag 140 TO ) collides with a TO of 140 Pt atoms ( \({Pt}_{140}^{TO}\) Pt 140 TO ) and an icosahedral (Ih) of 147 Ag atoms ( \({Ag}_{147}^{Ih}\) Ag 147 Ih ) collides with an Ih of 147 Pt atoms ( \({Pt}_{147}^{Ih}\) Pt 147 Ih ). Then, we consider the coalescence of Ag and Pt nanoparticles with different geometric structures and \({Ag}_{140}^{TO}\) Ag 140 TO collides with \({Pt}_{147}^{Ih}\) Pt 147 Ih and \({Ag}_{147}^{Ih}\) Ag 147 Ih collides with \({Pt}_{140}^{TO}\) Pt 140 TO . In order to underline the role of temperature in the coalescence process, it is simulated at five different temperatures (400, 450, 500, 550, and 600 K) and we analyze structural and chemical ordering changes using some descriptors such as radius of gyration and common neighbor analysis (CNA) for all systems considered.