Density functional theory (DFT) Based Study Of S olvent Effect On B۱ ۰N۱۱ And B۱۰N۱۱H۷ (Gly)۲ Nano Struct ures

An im portant group of nanocones is Bo ron nitride nanocones (BNNCs) a nd these Curved struct ures and carbon nanocones have m ore fascinating properti es than other nano structures. Then, in general, the situation , concerning electronic and structural propertie s, is less focused for B N than for C cones. Recently BNNC s particles have been sy nthesizes [۱ ]. Also studies of these novel syste ms show that they are bu ilt of conica l shells and these structures are seamless [۲]. A compariso n between t hese novel s ystems and CNTs has led to the understanding that BNN Cs have more interestin g characteristics than the CNTs [۳]. In the p resent stud y, we addres s the relative stability and NMR parameters for two kinds of BNNCs, B۱۰N۱۱ and B۱۰N۱۱H۷ (Gly) ۲ in spread of solvents and temperatures. The results were com pared to fin d the best s olvent and te mperature.

کلیدواژه ها:

Density function al theory (D FT) ، Solve nt effect ، Na nocone ، N MR investigation ، Drug delivery.