title: Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study.
abstract: We report a density functional theory study on the electronic structure properties of pristine and phosphorous-doped (6,0) and (4,4) single-walled BC3 nanotubes (BC3NTs). We examine the usefulness of local reactivity descriptors to predict the reactivities of different carbon/boron atomic sites on the external surface of the tubes. Electrostatic potentials VS(r) and average local ionization energies ĪS(r) are computed on the surface of the investigated BC3NTs. A general feature of the systems considered here is that the magnitudes of negative VS(r) associated with carbon atoms tend to be stronger when the boron atom is substituted with a phosphorous atom. In order to verify the surface reactivity pattern based on the chosen reactivity descriptors, we calculated the reaction energies for the interaction of an H(+) ion or H radical with external surface of the (6,0) and (4,4) BC3NTs. It is clear that, for each nanotube studied, the reaction energies correlate well with the values of VS(r) and ĪS(r).
authors.affiliation: Deputy of Enviroment, Tehran, Iran.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Alizadeh
authors.forename: Mehdi D
authors.initials: MD
authors.lastname: Esrafili
authors.forename: Esmail
authors.initials: E
authors.lastname: Vessally
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