Theoretical Investigation of Molecular Solid Surfaces and Adlayers

大块晶体的表面分子、分数单分子层、单分子层和双层分子沉积在非均质衬底（如石墨）上，以及小的二维和三维分子团簇的性质将使用多维优化技术、蒙特卡罗、晶格动力学、格林函数和平均场近似来计算。这些技术将应用于各种分子系统。要计算的性质包括表面结构和取向、磁序、表面比热、表面和层分子的均方根、平动和取向涨落、表面声子、libron、magnon和vibron模式、熵、结构、取向、磁性和熔化相变、润湿和非润湿现象。表面结合能和吸附能。这些性质与它们的块状类似物之间的关系将被阐明。

The properties of surface molecules of bulk crystals, fractional monolayers, monolayers and bilayers of molecules deposited on heterogeneous substrates such as graphite, and small two- and three-dimensional molecular clusters will be calculated using multi-dimensional optimization techniques, Monte-Carlo, lattice dynamics, Green's function, and mean field approximations. These techniques will be applied to a variety of molecular systems. Among the properties to be calculated are the surface structures and orientations, magnetic order, surface specific heats, r.m.s. translational and orientational fluctuations of surface and adlayer molecules about equilibrium, surface phonon, libron, magnon and vibron modes, entropies, structural, orientational, magnetic, and melting phase transitions, wetting and non-wetting phenomena, and surface binding and adsorption energies. The relationship between these properties and their bulk analogues will be elucidated.