Журнал наноматериалов и молекулярных нанотехнологий

Bundlet Model of Single- Wall Carbon, BC2N and BN Nanotubes, Cones and Horns in Organic Solvents

Francisco Torrens and Gloria Castellano

Bundlet Model of Single- Wall Carbon, BC2N and BN Nanotubes, Cones and Horns in Organic Solvents

The existence of Single-wall C-nanocones (SWNCs), especially nanohorns (SWNHs) and BC2N/Boron Nitride (BN) analogues is discussed in organic solvents in cluster form. A theory is developed based on the bundlet model, describing distribution function by size. The phenomena present unified explanation in the model, in which free energy of (BC2N/BN )SWNCs involved in cluster, is combined from two components: volume one proportional to the number of molecules n in cluster and surface one, to n1/2. The model enables describing distribution function of (BC2N/BN )SWNC clusters by size. From geometrical differences, bundlet [(BC2N/BN )SWNCs]/ droplet (C60/B15C30N15/B30N30) models predict dissimilar behaviours. Various disclination (BC2N/BN )SWNCs are studied via energetic/ structural analyses. Several (BC2N/BN )SWNC’s ends are studied, which are different because of closing structure and arrangement type. Packing efficiencies and interaction-energy parameters of (BC2N/BN )SWNCs/SWNHs are intermediate between C60/ B15C30N15/B30N30 and (BC2N/BN )Single-wall C-nanotube (SWNT) clusters: in between behaviour is expected; however, properties of (BC2N/BN )SWNCs, especially (BC2N/BN )SWNHs, are calculated closer to (BC2N/BN )SWNTs. Structural asymmetry in different (BC2N/BN )SWNCs, characterized by cone angle, distinguishes properties of types: P2. BC2N/BN, especially species isoelectronic with C-analogues, may be stable.