NQR study of interaction F2 on the 3C-doped on armchair model of Boron phosphide nanotube

Since after discovery of CNTs, BNNTs and SiCNTs , new research are focued on study of othernanotube such as BPNTs. Boron phosphide nanotubes (BPNTs) are inorganic proportion of carbonnanotubes (CNTs) and have good physical properties for a broad variety of applications. However,the BNNTs properties have been studied more often than BPNTs and it is very necessary to furtherstudy about electronic properties BPNTs NQR [1,3] spectroscopy are the best techniques for thestudy of the electronic structure properties of matters. In this project we considered (4, 4) and (6, 6)armchair models of BPNTs in present of 3 carbon doped in spite of 3 boron atoms. At firs time thegeometry structures of undoped and 3-Cdoped of BPNTs are optimized at B3LYP/ 6-31G* standardbasis set and after that quantum chemical calculation were carride to evaluate the P and B nucleiNMR.

کلیدواژه ها:

BPNTs ، 3C-doped ، interaction F2 ، NQR ، NMR