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We report self-assembly and phase transition behavior of lower diamondoidmolecules and their primary derivatives using molecular dynamic (MD) simulationand density functional theory (DFT) calculations. Two lower diamondoids(adamantane and diamantane), three adamantane derivatives (amantadine,memantine and rimantadine) and two artificial molecules (Adamantane+Na andDiamantane+Na) are studied separately in 125-molecule simulation systems. Weperformed DFT calculations to optimize their molecular geometries and obtainatomic electronic charges for the corresponding MD simulation, by which weobtained self-assembly structures and simulation trajectories for the sevenmolecules. Radial distribution functions and structure factors studies showedclear phase transitions for the seven molecules.

Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)