Interaction Study between Linear Monoterpenes and Nanoparticle Boron Nitride B12N

Linear monoterpenes are a group of terpenes which have been studied in this research. Geraniol, myrcene, neural, and geranial are considered as linear monoterpenes. The boron nitride fullerene-like is B12N12. First, the quantum calculation has been done on the linear monoterpenes. Next, the kind of absorption of monoterpenes on B12N12 has been examined. Calculations have been done by density functional theory method with B3LYP/6-31G* using the Gaussian software. To find the highest interaction energy between monoterpenes and B12N12, the structure of several complexes has been studied. Absolute energy, absorption energy, gap energy, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy have been calculated for interaction between linear monoterpenes and boron nitride nanoparticle. The result shows that geraniol monoterpene has the highest interaction to boron nitride, B12N12.