D ensity Fun ctional St udy of Do xoroboci n Adsorption on Boron Nitri de N ano Sheet

Recent developm ents in grap hene research [۱] have s timulated i ntense intere st in the study of other two-dimensional mater ials such a s boron nitride (BN). Boron nitr ide is important material from both fundamen tal point of view and applications. BN can f orm in numerous struct ures analog ous to carb on. The main reason i s because boron and nitrogen can have differe nt hybridizations of chemical bonding, i.e., sp۲ and s p۳. Bulk BN can for m in hexagonal-BN [۲] and cubic- BN [۳] structures, which can be considered analogous to gr aphite and diamond in the carbon system. Monolayer BN (۱-BN) is formed by sp۲ bonds a nd is struct urally simila r to graphene, with the B-N bond only ۱.۷% larger than the C-C bond in graph ene. The electronic properties of ۱- BN, on the o ther hand, d iffer significantly from those of gra phene. The purpose of present study is the investigation of changes in electronic struct ure of ۱-BN when loaded with doxorubicin antic ancer drug.

کلیدواژه ها:

Boron nitride ، Dox orobocin ، A dsorption ، Density Fun ctional Theory