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Density Functional Study of Interaction of Atomic Pt with Pristine and Stone-Wales-Defective Single-Walled Boron Nitride Nanotubes.

TitleDensity Functional Study of Interaction of Atomic Pt with Pristine and Stone-Wales-Defective Single-Walled Boron Nitride Nanotubes.
Publication TypeJournal Article
Year of Publication2010
AuthorsChen, YK, Liu, LV, Wang*, YA
JournalJ. Phys. Chem. C
Volume114
Pagination12382-12388
ISBN Number1932-7447
KeywordsDFT platinum atom interaction boron nitride nanotube defect
Abstract

Interactions between at. Pt and pristine or Stone-Wales-defective (5,5) single-walled boron nitride nanotubes (BNNTs) were studied using d. functional theory (DFT-B3LYP) with truncated nanotube models. The binding energy of Pt on a pristine BNNT is about 20 kcal/mol with little dependency on the binding site. On the other hand, when the Stone-Wales (SW) defect is presented, the at. Pt is preferentially inserted between the B-B bond in the SW defect region with a large binding energy of 58 kcal/mol. On an SW-defective BNNT, the at. Pt, even placed away from the defect site, may eventually (thermodynamically) move toward the defect area until being trapped between the B-B bond, and the final adduct has decreased reactivity toward both electrophiles and nucleophiles compared with Pt adsorption to pristine BNNTs. Pt adsorption on pure or SW-defective BNNTs makes the hosting nanotube wide-gap semiconductive by introducing the valence states of the absorbed Pt into the band gap of the nanotube. In comparison, the Pt atom filling into a B or N single vacancy on a BNNT changes the electronic structure of the vacancy-defective BNNT so dramatically that the Pt-doped BNNT becomes semiconducting with improved reactivity. [on SciFinder(R)]