Hybrid porous nanotube crystal networks for nanostructured device applications

Abstract

A set of new porous materials, namely zeolite nanocage schwarzite-like crystals with the elements of both nanotubes and fullerenes in the structure is proposed as a result of ab initio and density-functional theory calcula- tions. Twelve new Extradiamond phases of boron nitride, carbon, silicon and silicon carbide are calculated as three different hybridized crystals. The details of recently syn- thesized Explosion-BN (E-BN) phase are highlighted for the first time with electronic structure and vibrational fre- quency analysis. E-BN is supposed to be sp 2 /sp 3 -hybrid- ized FAU-zeolite structure with calculated unit cell of 12.177 Aand a band gap of 3.2 eV. Calculated IR bands for E-BN120 cluster and observed experimentally E-BN absorption spectrum are well-correlated with appropriate IR spectra of FAU-zeolite. Armchair and zig-zag nano- tubes are classified as (n,n,k) and (n,0,k), respectively, where k is the number of hexagons along the nanotube axis. Novel materials are proposed as (n,m,k)-FTC, where FTC stands for framework type code. We also indicate the possibility of creation of filled hybrid networks of different segment lengths, radii and compositions for thermoelectric and novel device applications.