Monte Carlo and density functional theory (DFT) investigation of boron-nitride nano cones in different solvents

International Journal of Physical Sciences

M. Monajjemi¹ 

关键词: Molecular dynamics;    density functional theory (DFT);    B10N11H7(Thr)2;    nanocone;    Monte Carlo.;   

DOI  :  10.5897/IJPS11.267

学科分类：物理（综合）

来源: Academic Journals

【 摘 要 】

Quantum Monte Carlo (QMC), molecular dynamics (MD) simulations and density functional theory (DFT) calculations at the level of B3LYP/3-21Gwascarried out on the structure and stability of B10N11H7(Thr)2in bulk and different solvent medium. NMR parameters and thermodynamic properties were calculated to obtain chemical shift, stability and solvent effect. It was found that computationally efficient solvent modeling is possible and can reveal fine details of molecular structure, stability and dynamics. The results showed high stability of B10N11nanocone, it can be the best candidate and much favorable in biological systems and drug delivery.

【 授权许可】

CC BY