co2 adsorption on the surface and open ended of single wall carbon nanotubes (swcnts): a comparative study

Authors

ashraf sadat ghasemi

department of chemistry, payame noor university (pnu), p.o. box,19395-4697, tehran, islamic republic of iranسازمان اصلی تایید شده: دانشگاه پیام نور تهران (payame noor university) ehsan binaeian

chemical engineering department, qaemshahr branch, islamic azad university, qaemshahr, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch) habibollah tayebi

textile engineering department, qaemshahr branch, islamic azad university, qaemshahr, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch) yasna modanlou jouybari

department of chemical engineering, qaemshahr branch, islamic azad university, qaemshahr, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch)

abstract

adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge transfer and dipole momentum were obtained to investigate the nuclear magnetic resonance (nmr) and nuclear quadrupole resonance (nqr) spectroscopy parameters for (co2-cnts) model of zigzag (5,0) and armchair (4,4) swcnts. comparison of the results of the zigzag and armchair models with calculated chemical shielding, electric filed gradient tensors at the sites of carbon on the surface and open ended revealed that co2 adsorption has a dramatic effect on the electronic structure of swcnts and the more adsorption on the surface is about -1.5747ev swcnt-s (5, 0) nanotube.

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Journal title:
international journal of nano dimension

جلد ۷، شماره ۳، صفحات ۲۴۷-۲۵۳

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