Nano Science and Technology Institute
Nanotech 2005 Vol. 2
Nanotech 2005 Vol. 2
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2
Chapter 3: Carbon Nano Structures

Computing Encapsulation of Non-metallic Molecules: N2@C60

Authors:Z. Slanina and S. Nagase
Affilation:Institute for Molecular Science, JP
Pages:222 - 225
Keywords:carbon nano structures, computational methods, physical chemistry of nanomaterials
Abstract:Recent observation of N2@C60 is supported computationally. The geometry is optimized at the B3LYP/3-21G and PW91/3-21G levels. The lowest-energy structure has the N2 unit oriented towards a pair of parallel pentagons so that the complex exhibits D5d symmetry. Single-point energy calculations are further carried out MP2=FC/6-31G* levels and corrected for the basis set superposition error (BSSE). The MP2=FC/6-31G* treatment with the BSSE correction gives a stabilization energy of -9.3 kcal/mol. The entropy term for the encapsulation is also evaluated which leads to the standard Gibbs-energy change upon encapsulation at room temperature of -3.3 kcal/mol.
Computing Encapsulation of Non-metallic Molecules: N2@C60View PDF of paper
Order:Mail/Fax Form
© 2017 Nano Science and Technology Institute. All Rights Reserved.
Terms of Use | Privacy Policy | Contact Us | Site Map