The electronic, structural, and mechanical properties of the modified imogolites have been investigated using self consistent charge-density functional-tight binding method with “a posteriori” treatment of the dispersion interactions (SCC-DFTB-D). The zigzag (12,0) imogolite has been used as the initial structure for the calculations. The functionalization of the inner surface of (12,0) imogolite nanotubes (NTs) by organosilanes and by heat treatment leading to the dehydroxylation of the silanols were investigated. The reaction of the silanols with the trimethylmethoxysilanes is favored and the arrangement of the different substitutions leads to the most symmetrical structures. The Young moduli and band gaps (BGs) are slightly decreased. However, the dehydroxylation of the silanol groups in the inner surface of the imogolite leads to the increase of the Young moduli and a drastic decrease of the BG to about 4.4 eV. It has been shown that the degree of the dehydroxylation can be controlled by heat treatment and tune the BG, eventually, leading to a semiconductor material with well-defined NT structure.
da Silva, M. C., dos Santos, E. C., Lourenço, M. P., Gouvea, M. P., & Duarte, H. A. (2015). Structural, electronic, and mechanical properties of inner surface modified imogolite nanotubes. Frontiers in Materials, 2. https://doi.org/10.3389/fmats.2015.00016