Hydrogen adsorption, structural, electronic, and spectroscopic properties of C-32, B16N16, and B8C24 by DFT calculations

作者：Kalateh Khadijeh^*; Cordshooli Ghasem Asadi; Kheirollahpoor Sara

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2017, 25(8): 459-465.

DOI：10.1080/1536383X.2017.1326101

• Fullerene
• boron nitride
• boron carbide
• hydrogen adsorption
• DFT

We used DFT calculations at B3LYP/6-31G( d) level of theory to investigate the structural, electronic and spectral properties of C-32, B16N16, and B8C24 nanocages. The C-32 found as the most stable one and the bond lengths was approximately constant for the considered nanocages. We also found that B16N16 has greater atomic charges than C-32 and B8C24. Very low conductivity and reactivity of B16N16, and higher conductivity and reactivity of B8C24 and C-32 were also revealed in this research. C-32 is the best electron donor cage and B8C24 is the best electron acceptor among the studied fullerenes. Simple infrared spectrum of fullerenes was revealed in which a few spectral regions can be identified as fingerprints of related samples. At last the binding energy of hydrogen molecules with the fullerenes was investigated.

• 出版日期2017