Quantum Mechanical Investigations on Structure and Stability of the Smallest Diamondoids with Defects

In this paper we present quantum chemical investigations on structure and stability of the smallest diamondoids with defects. Results of structure, shape and state position in respect each other are also presented. The results of these parameters allow us to found one of the smallest diamondoid particle and foresee what influence to the formation of the particle. Additionally the possible defect places in these particles are investigated and it is showed how electronic structure of the particle is depended on the defect.