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

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, CH3, OCH3, OH and NH2) 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 include the electrostatic potential VS(r) and average local ionization energy ĪS(r) on the surfaces of these nanotubes. The estimated ĪS(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 VS(r) values and therefore enhancing the surface reactivity. On the other hand, BNNTs resist toward the chemical functionalization due to the negligible decrease in VS,min and ĪS,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.The accepted manuscript in pdf format is listed with the files at the bottom of this page. The presentation of the authors' names and (or) special characters in the title of the manuscript may differ slightly between what is listed on this page and what is listed in the pdf file of the accepted manuscript; that in the pdf file of the accepted manuscript is what was submitted by the author