Functionalization of single-walled (n,0) carbon and boron nitride nanotubes by carbonyl derivatives (n = 5, 6): a DFT study

Parisa Nematollahi, Mehdi D. Esrafili, Amin Bagheri
2016 Canadian journal of chemistry (Print)  
By using density functional theory calculations, chemical functionalization of finite-sized (5,0) and (6,0) carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) by different carbonyl derivatives -COX (X=H, CH 3 , OCH 3 , OH and NH 2 ) is studied in terms of geometrical and electronic structure properties. Also, the beneficial of local reactivity descriptors is studied in order to characterize the reactive sites of the external surface of the tubes. These local reactivity descriptors
more » ... ty descriptors include the electrostatic potential V S (r) and average local ionization energy Ī S (r) on the surfaces of these nanotubes. The estimated Ī S (r) values show that the functionalized CNTs tend to activate the surface toward electrophilic/radical attack. Results show that chemical functionalization of CNTs leads to the reduction of V S (r) values and therefore enhancing the surface reactivity. On the other hand, BNNTs resist toward the chemical functionalization due to the negligible decrease in V S,min and Ī S,min values. Generally, in contrast to BNNTs, chemical functionalization of CNTs can considerably improve their surface reactivity. In order to verify the surface reactivity pattern based on the chosen reactivity descriptors, the reaction energies for the interaction of an H + ion or H radical with external surface of the functionalized CNTs and BNNTs are calculated. A general feature of all studied systems is that stronger potentials are associated with regions of higher curvature.
doi:10.1139/cjc-2015-0334 fatcat:5mumjfkjbvhlpgdqj5db2ciesq