Thermodynamic nanoarchitectonics of gold nanoparticles: shape and size dependence of melting temperature and mean-square displacement
摘要
This paper presents a thermodynamic nanoarchitectonics study of gold nanoparticles with various shapes and sizes, in which the melting point and mean-square displacement (MSD) of gold nanoparticles are studied using the bond energy model. Analytical expressions for these two physical properties are derived as functions of nanoparticle size and shape. Numerical calculations are carried out for gold nanoparticles with diameters up to 30 nm. The theoretical melting points show strong agreement with results from experimental measurements and the liquid-drop model. While our predicted MSDs of gold nanoparticles align well with theoretical calculations derived from Lindemann melting criterion and molecular dynamics simulations. The findings reveal that the melting curve of gold nanoparticles increases sharply, while the MSD decreases significantly for particles smaller than 10 nm. For larger nanoparticle size, both quantities gradually converge toward the bulk material values. The obtained results highlight the critical role of surface area in determining the thermodynamic behavior of gold nanoparticles. This study provides valuable insights into architecting Au nanoparticles tailored for functional applications.