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AB INITIO STUDY OF SURFACE ENERGY, SURFACE STRESS AND COUPLING COEFFICIENT OF AU (111)
Abstract:
The understanding of surface properties and their underlying mechanisms is crucial for numerous technological applications, including catalysis, thin film growth, and surface engineering. In this study, we employ ab initio methods to investigate the surface energy, surface stress, and coupling coefficient of the Au (111) surface.
Using density functional theory (DFT) calculations, we first optimize the atomic structure of the Au (111) surface. The surface energy, defined as the excess energy per unit area of the surface, is then determined by comparing the total energy of the optimized surface with that of the bulk Au crystal. Our results reveal the surface energy of Au (111) and provide valuable insights into the stability and reactivity of this surface.
Surface stress, which characterizes the stress distribution across the surface, is another important property that influences the behavior of surfaces. By analyzing the forces acting on atoms in the near-surface region, we calculate the surface stress tensor components of the Au (111) surface. These values shed light on the elastic response and mechanical behavior of the surface, providing valuable information for surface engineering and nanoscale device design.
Furthermore, we investigate the coupling coefficient, which quantifies the interaction strength between the surface and an external field, such as an electric or magnetic field. By considering the response of the Au (111) surface to a perturbation, we determine the coupling coefficient and examine its dependence on various factors, including surface reconstruction and atomic adsorption.
The results obtained from our ab initio calculations on Au (111) provide fundamental insights into the surface properties of gold. The surface energy, surface stress, and coupling coefficient data contribute to the understanding of surface phenomena, aiding in the development of advanced materials and nanoscale devices. This study demonstrates the power of ab initio methods in unraveling the intricate details of surface properties and their impact on the behavior of materials at the atomic scale.
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