Oscillations of the band gap of single-walled carbon nanotubes in the range of very small diameters

Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes

“…For (n, 0) ZZ1 tubes with n larger than 8, the gap energy exhibits oscillatory behavior for even and odd n. Similar behavior has been observed for BC 3 and carbon nanotubes [26,27]. Like the type-II BC 2 N (n, 0) nanotubes, [12] tubes with n < 19 and odd n have a higher band gap than their next even-n nanotubes.…”

Ionization energy oscillations in metallic and semiconducting nanotubes of ultra small diameters

“…We also see that dependence becomes nonmonotonic and has a global maximum for nanotube (0, 11) with value of 0.96 eV. However, as it was shown earlier 14,15 this is not the largest band gap possible in carbon nanotubes. Dashed line represents calculated bond energy in graphene 576 kJ/mol.…”

“…The relevancy of the method and basis was verified in the previous calculations for SWCNTs 15 , and also by the comparison of the results obtained with published data of experimental and theoretical investigations.…”

Spin-dependent energy gap oscillations in the ultra-short carbon nanotube (5, 5)

“…The value of E LH significantly exceeds the energy gap of the infinite-length SWCNT (5, 5) Eg=30meV [15,30,31]. The quantum confinement of the electron along the tube axis leads to the non-monotonic change of the energy gap from 2.8 to 0.7 eV in the range of the number of segments j=0-13.…”