Ab initio study of unzipping processes in carbon and boron nitride nanotubes under atomic oxygen impact

RSC advances. 2013. Vol. 3. No. 35. P. 15362–15367.

Voronina E. N., Lev S. Novikov

We apply first principles calculations to compare the carbon and boron nitride nanotube unzipping under atomic oxygen impact. We show that the attack of several oxygen atoms can cause bond breaking in nanotubes, but the structure of boron nitride nanotubes is less damaged than the structure of carbon ones. With increasing diameter, the structural damage of nanotubes reduces

Ключевые слова: наноструктуры, атомарный кислород, Computer modelling and simulation, нанотрубки, carbon nanotubes, nanostructures, atomic oxygen, математическое моделирование в естественных науках