Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
The properties of the (n,n) icosahedral family of carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis set of double zeta quality with polarization functions (84 000 atomic orbitals for the largest case), th...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Royal Society of Chemistry
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/41488 |