Density functional theory studies of Si36H36 and C36H36 nanocages. Issue 11 (28th February 2014)

• Record Type: Journal Article
• Authors: Li, Jun; Bai, Hongcun; Yuan, Nini; Wu, Yuhua; Ma, Yujia; Xue, Ping; Ji, Yongqiang
• Is Part Of: International journal of quantum chemistry. Volume 114:Issue 11(2014:Jun. 05)
• Page Start: 725
• Page End: 730
• Publication Date: 2014-02-28
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24655
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>This work presents systematic studies of the possible classical structures of Si₃₆H₃₆ and C₃₆H₃₆ nanocages using density functional theory calculations. The computed structures, relative stabilities, and electronic properties of these silicon‐ and carbon‐based hydrides are investigated and compared. The results indicate that none of the Si₃₆H₃₆ or C₃₆H₃₆ nanocages exhibit a perfect spherical shape. Hydrogenated nanocages with higher number of adjacent pentagons are more stable and this observation is contrary to the trend of bare fullerenes. The hydrogenated small cages are energetically more favorable than large ones according to the obtained binding energies. Moreover, the energy levels, distributions, and irreducible representations of the frontier orbital for Si₃₆H₃₆ and C₃₆H₃₆ nanocages are also explored. Obvious localizations within the inner space of nanocages are detected for the lowest unoccupied molecular orbital of C₃₆H₃₆. © 2014 Wiley Periodicals, Inc.</p> </abstract>