A co mparative study of carbon, boron-nitride and silicon-carbide nanotubes based on surfac e electrostatic potential and Q TAIM an alysis

Since the discovery of carbo n nanotubes (CNTs) by Iijima [۱], numerous studies have been conducted on nov el analogou s tubular structures, such as boron nitride nan otubes (BN NTs) and silicon carbide nanotubes (SiCNTs) [ ۲]. The BNNTs and SiCNTs have many advan tages over CNTs because they possess high reactivity of the exterior surface ,fac ilitating sidewall decor ation and stability at high temperature [۳]. Due to differe nt electronegativities of their atomi c counterpar ts, BNNTs and SiCNTs can intrin sically be e xcellent sen sors for det ecting some harmful gases, such as CO, HCN [۴ ], and O۲ [ ۵]. On the o ther hand, lo nger bond length of Si-C (۱.۸۰ Å) than those of B-N (۱.۴ ۴ Å) and C -C (۱.۴۲ Å) makes the SiCNTs a more prope r candidate for applicati ons in materials storage than the BNNTs and C NTs [۶].Nonco valent interactions, such as physica l adsorption , are primarily electrostatic in nature [۷]. In order to promote the nanotube applications menti oned above, it is essential to characterize in detail the electrostatic potentials on their surfac es. In this contribution, we repor t our theoretical study o f electronic structures of zigzag (۶,۰) CNT, BNNT and SiC NT. From the set of theories with th e capability of describi ng local variations of bonding, the quantum the ory of atoms in molecule s (QTAIM) approach was also sele cted for the current stud y.

کلیدواژه ها:

Carbo n nanotube ، BNNTs ، SiCNTs ، QTA IM ، Surfac e electrostatic potentials