First‑principles calculation of volatile organic compound adsorption on carbon nanotubes: Furan as case of study
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서지정보
ㆍ발행기관 : 한국탄소학회
ㆍ수록지정보 : Carbon letters / 31권 / 5호
ㆍ저자명 : Ana M. Torres, J. D. Correa
ㆍ저자명 : Ana M. Torres, J. D. Correa
목차
Abstract1 Introduction
2 Computational details
3 Results and discussion
3.1 Effect of van der Waals (vdW) exchange-correlation functionals
3.2 Single and double vacancies effects
3.3 Optical response
4 Conclusions
Acknowledgements
References
영어 초록
Sensing of volatile organic compounds (VOCs) is a growing research topic because of the concern about their hazard for the environment and health. Furan is a VOC produced during food processing, and it has been classified as a risk molecule for human health and a possible biomarker of prostate cancer. The use of carbon nanotubes for VOCs sensing systems design could be a good alternative. In this work, a theoretical evaluation of the interactions between furan and zigzag single-wall carbon nanotubes takes into account different positions and orientations of the furan molecule, within a density-functional theory first-principles approach. The van der Waals interactions are considered using different exchange-correlation functionals (BH,C09, DRSLL and KBM). The results indicate that vdW-functionals do not significantly affect geometry; however, the binding energy and the distance between furan and nanotube are strongly dependent on the selected exchange-correlation functional. On the other hand, the effects of single and double vacancies on carbon nanotube are considered. It was found that the redistribution of charge around the single-vacancy affects the bandgap, magnetic moment, and binding energy of the complex, while furan interaction with a double-vacancy does not considerably change the electronic structure of the system. Our results suggest that to induce changes in the electronic properties of carbon nanotubes by furan, it is necessary to change the nanotube surface, for example, by means of structural defects.참고 자료
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