Marcon Valentina, Raos Guido
Dipartimento di Chimica, Materiali e Ingegneria Chimica Giulio Natta, Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy.
J Am Chem Soc. 2006 Feb 8;128(5):1408-9. doi: 10.1021/ja056548t.
We describe a general simulation protocol for the evaluation of the surface free energies of molecular crystals, which are of broad interest for phenomena such as polymorphism and crystal growth. The method has been applied to selected surfaces of two polymorphs of tetrathiophene. The simulations highlight an important temperature-dependent entropic contribution to the surface free energies, which is not included in widely used static simulations of surface structure and energetics.
我们描述了一种用于评估分子晶体表面自由能的通用模拟协议，分子晶体的表面自由能在诸如多晶型和晶体生长等现象中具有广泛的研究意义。该方法已应用于四噻吩两种多晶型物的选定表面。模拟结果突出了表面自由能中一个重要的、与温度相关的熵贡献，而这一贡献在广泛使用的表面结构和能量静态模拟中并未包含。
