Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
Chrysotile single-layered nanotubes, obtained by wrapping the Mg3Si2O5OH4 lizardite monolayeralong the n,-n hexagonal lattice vector, are simulated at the ab initio level by using an all electron6-31G basis set and the B3LYP functional for n varying from 14 to 24 the nanotube radius Rreferred to the...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Institute of Physics
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/42530 |