1990
DOI: 10.1021/cr00099a004
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Synthetic routes to boron nitride

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Cited by 911 publications
(601 citation statements)
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“…The charge transfer between the BNNT and CO 2 is negligible with a value of only 0.002e -. We also investigated CO 2 adsorption on BN sheets comprised of different sized unit cells (from 6 × 6 to 10 × 10) and BNNTs with different diameters (from (6,6) to (10,10)) and found that CO 2 can only form weak interactions with these BN nanomaterials when they are in their neutral states.…”
Section: Resultsmentioning
confidence: 99%
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“…The charge transfer between the BNNT and CO 2 is negligible with a value of only 0.002e -. We also investigated CO 2 adsorption on BN sheets comprised of different sized unit cells (from 6 × 6 to 10 × 10) and BNNTs with different diameters (from (6,6) to (10,10)) and found that CO 2 can only form weak interactions with these BN nanomaterials when they are in their neutral states.…”
Section: Resultsmentioning
confidence: 99%
“…For the BN sheet, unit cells range from 5 × 5 to 10 × 10, chosen with a 15 Å vacuum between sheets in order to avoid interactions between periodic images, and the Brillouin zone is sampled by 6 × 6 × 1 kpoints using the Monkhorst-Pack scheme. For BNNTs with index from (5,5) to (10,10), tetragonal supercells with dimension 30 × 30 × c Å 3 are used, where c is 10.068 ~ 10.072 Å and optimized to minimize the energy of the nanotube. The values of lengths of 30 Å were large enough to avoid interactions between periodic images.…”
Section: Methodsmentioning
confidence: 99%
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