Abstract
► It is discussed single-wall carbon, BC 2 N 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 (BC 2 N/BN-)SWNC free energy is combined from two components. ► Bundlet model enables describing the distribution function of (BC 2 N/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 BC 2 N/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 (BC 2 N/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 n 1/2 . The bundlet model enables describing the distribution function of (BC 2 N/BN-)SWNC clusters by size. From the geometric differences, the bundlet [(BC 2 N/BN-)SWNCs] and droplet (C 60 /B 15 C 30 N 15 /B 30 N 30 ) models predict dissimilar behaviours. Various disclination (BC 2 N/BN-)SWNCs are investigated via energetic and structural analyses. Several (BC 2 N/BN-)SWNC’s terminations are studied, which are different because of closing structure and arrangement type. The packing efficiencies and interaction-energy parameters of (BC 2 N/BN-)SWNCs/SWNHs are intermediate between C 60 /B 15 C 30 N 15 /B 30 N 30 and (BC 2 N/BN-)single-wall carbon nanotube (SWNT) clusters: an in-between behaviour is expected; however, properties of (BC 2 N/BN-)SWNCs especially (BC 2 N/BN-)SWNHs are calculated closer to (BC 2 N/BN-)SWNTs. The structural asymmetry in different (BC 2 N/BN-)SWNCs, characterized by cone angle, distinguishes type properties. The heat of solution varies: P2 ≈ P1 > P3 > P4 > SWNH ≈ SWNT ≫ C 60 . BC 2 N and BN especially species isoelectronic with C-analogues may be stable.
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