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Theory of Anisotropic Metal Nanostructures
Chemical Reviews ( IF 51.4 ) Pub Date : 2023-03-21 , DOI: 10.1021/acs.chemrev.2c00831
Kristen A Fichthorn 1
Affiliation  

A significant challenge in the development of functional materials is understanding the growth and transformations of anisotropic colloidal metal nanocrystals. Theory and simulations can aid in the development and understanding of anisotropic nanocrystal syntheses. The focus of this review is on how results from first-principles calculations and classical techniques, such as Monte Carlo and molecular dynamics simulations, have been integrated into multiscale theoretical predictions useful in understanding shape-selective nanocrystal syntheses. Also, examples are discussed in which machine learning has been useful in this field. There are many areas at the frontier in condensed matter theory and simulation that are or could be beneficial in this area and these prospects for future progress are discussed.

中文翻译:

各向异性金属纳米结构理论

功能材料开发的一个重大挑战是了解各向异性胶体金属纳米晶体的生长和转变。理论和模拟可以帮助开发和理解各向异性纳米晶体合成。本综述的重点是如何将第一性原理计算和经典技术(如蒙特卡罗和分子动力学模拟)的结果整合到多尺度理论预测中,以帮助理解择形纳米晶体合成。此外,还讨论了机器学习在该领域有用的示例。凝聚态理论和模拟领域中有许多前沿领域对这一领域有益或可能有益,并对这些未来进展的前景进行了讨论。
更新日期:2023-03-21
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