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Nanotubular materials like carbon nanotubes (CNTs) and inorganic nanotubes (INNTs) were proposed as promising materials for a large variety of nanotechnological applications. Due to intrinsic experimental limitations, the theoretical modeling plays a crucial role in the understanding of the properties of these materials. The present chapter is intended to provide a comprehensive overview of some theoretical concepts for modeling of CNTs functionalization and the encapsulation of inorganic material into CNTs and INNTs. The work is divided into two main parts. In the first, a methodological background is given along with some basic structural features of the “nano-objects” taken into account. In particular the application of the Clar sextet theory to the case of CNTs is analyzed in detail. Several applications of this concept are reported in the second part. Some basic electronic properties of the CNTs are analyzed from the Clar sextet theory point of view. DFT calculations on Clar-consistent CNTs models provide a suitable route for the understanding of the chemical reactivity of semiconducting chiral CNTs. Another possible field of application of NTs concerns the development of novel materials by making use of NTs as nano-sized templates of nanostructured materials. A detailed overview of theoretical understanding of capillary properties of carbon and inorganic BN and MoS2 nanotubes is given. Therein, results from classical MD simulations on the imbibition process for a molten salt into a nanotube and on the crystallization of the melt within the nanotubular cavity are shown.

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