Cyclohexamantane (C26H30): First-principles DFT study of a novel diamondoid molecule

Diamondoids are rigid stable hydrocarbons of unusually high symmetry. The recent isolation of many diamondoids of varying shapes and sizes from petroleum oil has revitalized interest in this field. We show in this work that modern density-functional theory (DFT) methods are capable of predicting the structural, electronic, and vibrational properties of a specific diamondoid molecule, cyclohexamantane (C26H30), and that our calculated properties are in good agreement with experimental results. Our calculations also demonstrate that DFT can be an important tool in characterizing the properties of even larger diamondoids of interest to experimentalists.