International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2570

Full Length Research Paper

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

   M. Monajjemi1*, N. Hooshmand2 and F. Mollamin3   
  1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran. 2Science and Research Branch, Islamic Azad University, Tehran, Iran. 3Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran.
Email: [email protected]

  •  Accepted: 16 March 2011
  •  Published: 23 November 2011

Abstract

 

Quantum Monte Carlo (QMC), molecular dynamics (MD) simulations and density functional theory (DFT) calculations at the level of B3LYP/3-21G was carried out on the structure and stability of B10N11H(Thr)in 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 B10N11 nanocone, it can be the best candidate and much favorable in biological systems and drug delivery.

 

Key words: Molecular dynamics, density functional theory (DFT), B10N11H7(Thr)2, nanocone, Monte Carlo.