Molecular D ynamics, Monte C arlo and D FT Studies of B oron-Nitride nanocones: pro perties in vestigatin g of B۱۰N۱۱H۷(Thr) ۲ in Diffe rent Temperatures and Solvents

The f ascinating novel structures of boron nitride (BN) have been intensiv ely studied, since they have uniqu e and interesting properties such as electro nic [۱] and mechanica l [۲] prope rties. Boron Nitride N anocones (B NNCs) represent an important class of nano cnes; consist of B and N atoms. T he number o f electrons in combina tion of B an d N atoms is the same as two carb on atoms, therefore they have simila r properties and also in some cases, they are better candidates to predic t properties compare to other composite materials. BNNCs have been investigated and synthe sized [۳] and shown they have very interesting propert ies in compa rison with similar car bon nanostr ucture. We have proposed a B۱۰N۱۳ nanocone as a partic ular case to attach to Threonin, trough B terminated atoms to investigate thermody namic prope rties.The purpose of this work is to understa nd stability, atomic st ructure and thermoche mistry prope rties of one of the partic ular Boron Nitride nanocones as B۱۰ N۱۱H۷(Thr) ۲.

Keywords:

Molecular Dynamics , Solvent Effect , D FT , B۱۰N۱ ۱H۷(Thr)۲ , N anocone , Monte Carlo