Adsorption Properties of Oxygen on H-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory
The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using gaussian 98 suites of program. physisorption of O2 out...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2011-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2011/912894 |