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Theoretical computation of the phononic vibrational dynamics of Au3Pd, AuPd, and AuPd3 nanostructures at the [AunPdm]/Au(110) bimetallic ordered surface alloy systems
Surface Science ( IF 1.9 ) Pub Date : 2023-12-05 , DOI: 10.1016/j.susc.2023.122435
Bilal Menguelti , Rabah Chadli , Antoine Khater

In this work we develop a calculation for the surface phononic dynamical properties of the three ordered bimetallic surface alloy nanostructures [AunPdm]/Au(110) where [AunPdm] = Au3Pd, AuPd, and AuPd3, for the appropriate concentrations of palladium atoms in the proportions 25 %, 50 %, and 75 %, respectively, at the surface boundaries. They are ordered equilibrium structures, which have been characterized, by Atanasov and Hou (2009). Using the phase field matching theory (PFMT), and the Green's function formalism, the surface phonon dispersion curves are computed, in the harmonic approximation, along the high-symmetry directions ΓX, XS, SY and YΓ of the Brillouin zone of the corresponding surface alloy nanostructure. The local vibration densities of states (LDOS) are also calculated for these systems. The results reveal that the number and the dynamic behavior of the surface phonon and resonance modes, are very sensitive to the concentration of the palladium adsorbate atoms in the [AunPdm] nanostructures. The number and characteristics of these modes are modified at the surface and shifted to higher energies as the concentration increases. These phononic results can greatly contribute to our understanding of the dynamic effects underlying potential technological applications of these surface alloy nanostructures.



中文翻译:

[AunPdm]/Au(110) 双金属有序表面合金体系中 Au3Pd、AuPd 和 AuPd3 纳米结构的声子振动动力学的理论计算

在这项工作中,我们开发了三种有序双金属表面合金纳米结构 [Au n Pd m ]/Au(110)的表面声子动力学性质的计算,其中 [Au n Pd m ] = Au 3 Pd、AuPd 和 AuPd 3,表面边界处钯原子比例分别为 25%、50% 和 75% 的适当浓度。它们是有序的平衡结构,Atanasov 和 Hou (2009) 对此进行了表征。使用相场匹配理论(PFMT)和格林函数形式,在谐波近似下,沿相应表面布里渊区的高对称方向 ГX、XS、SY 和 YГ 计算表面声子色散曲线合金纳米结构。还计算了这些系统的局部振动态密度 (LDOS)。结果表明,表面声子和共振模式的数量和动态行为对[ Au n Pd m ]纳米结构中钯吸附原子的浓度非常敏感。这些模式的数量和特性在表面发生改变,并随着浓度的增加而转变为更高的能量。这些声子结果可以极大地有助于我们理解这些表面合金纳米结构潜在技术应用的动态效应。

更新日期:2023-12-05
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