Alkyl-functionalized and methylidyne-doped boron nitride fullerene polymer precursors

作者：Fortenberry Ryan C^*

来源：Computational and Theoretical Chemistry, 2017, 1105: 46-51.

DOI：10.1016/j.comptc.2017.02.022

• Boron nitride nanoparticles
• Fullerenes
• Hydrogen storage
• Radiation shielding
• Wave function theory

Boron nitride fullerenes are stabilized by including methylidyne (CH) groups in place of some of the nitrogen atoms. Such a process also produces carbon atoms in the cage that can subsequently be functionalized. The present work shows that attaching ethyl groups to these carbons destabilizes the fullerene cages somewhat. However, replacing other nitrogen atoms with CH groups returns to a path of stabilization. In fact, the energy minima for inclusion of an ethyl substituted carbon and five CH groups can be lower than simply replacing six nitrogens with six methylidynes. Consequently, it is shown that B12N12 dimers linked with ethyl groups are further stabilized with CH replacements of nitrogens. This result indicates that polymers containing these nanoparticles can be made into strong materials. Replacing nitrogens is only favorable within four-membered rings keeping the likely size of the included carborated boron nitride fullerene molecules themselves small as they reside within polymers. Additionally, these materials are promising for aerospace applications where the presence of boron and hydrogen nuclei will shield against cosmic rays and neutron radiation.

• 出版日期2017-4-1