6533b821fe1ef96bd127b6ed

RESEARCH PRODUCT

Solvent features of cluster single-wall C, BC2N and BN nanotubes, cones and horns

subject

description

Graphical abstractDisplay Omitted Highlights? It is discussed single-wall carbon, BC2N and BN nanocones in organic solvents in cluster form. ? Theory is developed based on a cluster bundlet model describing distribution function by size. ? There is explanation in which (BC2N/BN-)SWNC free energy is combined from two components. ? Bundlet model enables describing the distribution function of (BC2N/BN-)SWNC clusters by size. ? From purely geometrical differences, bundlet and droplet models predict different behaviours. It is discussed the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), and BC2N/boron nitride (BN) analogues in organic solvents in cluster form; a theory is developed based on the bundlet model describing the distribution function by size. The phenomena present a unified explanation in the bundlet model in which the free energy of (BC2N/BN-)SWNCs, involved in cluster, is combined from two terms: a volume part proportional to number of molecules n in cluster and a surface one, to n1/2. The bundlet model enables describing the distribution function of (BC2N/BN-)SWNC clusters by size. From the geometric differences, the bundlet (BC2N/BN-)SWNCs] and droplet (C60/B15C30N15/B30N30) models predict dissimilar behaviours. Various disclination (BC2N/BN-)SWNCs are investigated via energetic and structural analyses. Several (BC2N/BN-)SWNC's terminations are studied, which are different because of closing structure and arrangement type. The packing efficiencies and interaction-energy parameters of (BC2N/BN-)SWNCs/SWNHs are intermediate between C60/B15C30N15/B30N30 and (BC2N/BN-)single-wall carbon nanotube (SWNT) clusters: an in-between behaviour is expected; however, properties of (BC2N/BN-)SWNCs especially (BC2N/BN-)SWNHs are calculated closer to (BC2N/BN-)SWNTs. The structural asymmetry in different (BC2N/BN-)SWNCs, characterized by cone angle, distinguishes type properties. The heat of solution varies: P2?P1>P3>P4>SWNH?SWNT?C60. BC2N and BN especially species isoelectronic with C-analogues may be stable.