Bulletin of the Korean Chemical Society

  • 제33권10호
  • /
  • Pages.3338-3342
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  • 2012
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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A DFT Study on CO2 Interaction with a BN Nano-Cage

  • Baei, Mohammad T. (Department of Chemistry, Azadshahr Branch, Islamic Azad University) ;
  • Peyghan, Ali Ahmadi (Young Researchers Club, Islamic Azad University) ;
  • Bagheri, Zargham (Physics Group, Science department, Islamic Azad University)
  • 투고 : 2012.05.03
  • 심사 : 2012.07.16
  • 발행 : 2012.10.20
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초록

Covalent functionalization of a $B_{12}N_{12}$ nano-cage with $CO_2$ molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, $CO_2$ preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first $CO_2$ and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed $B_{12}N_{12}$ by $CO_2$ have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the $B_{12}N_{12}$ properties for further purifications and applications.

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