The influence of radiation-induced defects on the efficiency of carbon nanotubes functionalization: first priciples calculations
- 1,3 к.ф.-м.н., доцент, Кемеровский государственный университет
- 2 к.ф.-м.н., зав. кафедрой, Кемеровский государственный университет
- 4 к.х.н., доцент, Кемеровский государственный университет
- 5 аспирант, Кемеровский государственный университет
- 6 ст. лаборант, Кемеровский государственный университет
Abstract
It is performed a theoretical investigation of the structures of zigzag-like carbon nano-tubes (CNT) with vacancies and calculated the binding energies of defective CNT with external OH, COOH, and NH functional groups. The energy of molecular impurity binding with imperfect CNT is shown to be several times higher than that for the interaction with ideal CNT. The association of the functional groups with imperfect CNT gives rise to partially occupied energy bands in the vicinity of the Fermi level, thus having a strong influence on the electrical conductivity of CNT. In such a way the electronic properties of separate nano-tubes can be modified. This effect can be used in practice for a control of electro-physical characteristics of thin films based upon CNT.
How to cite
Кособуцкий А.В., Шандаков С.Д., Севостьянов О.Г., Звиденцова Н.С., Рыбаков М.С., Владимиров А.А. Влияние радиационных дефектов на эффективность функционализации углеродных нанотрубок: расчеты из первых принципов // Наноматериалы и наноструктуры - XXI век. 2012. № 4. С. 3–7.
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