State Key Laboratory of High Performance Civil Engineering Materials, Nanjing 210008, Jiangsu, China; Jiangsu Sobute New Materials Co. Ltd., Nanjing 211103, Jiangsu, China.
State Key Laboratory of High Performance Civil Engineering Materials, Nanjing 210008, Jiangsu, China; Jiangsu Sobute New Materials Co. Ltd., Nanjing 211103, Jiangsu, China.
Adv Colloid Interface Sci. 2018 Jun;256:230-241. doi: 10.1016/j.cis.2018.04.003. Epub 2018 Apr 9.
First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products.
第一性原理计算，特别是密度泛函理论（DFT）方法，正成为研究有机/无机界面的分子结构和性质的有力技术。本综述介绍了一些关于有机分子或低聚物在矿物表面上的吸附模型和通过第一性原理计算得到的界面性质的最新研究实例。本文的目的是激发科学家们从第一性原理计算中受益，并在原子尺度上研究和调整界面性质时应用类似的策略，特别是对于那些有兴趣设计和开发新分子和新产品的人。
