Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects
A thorough investigation of 2,4,6-trinitrotoluene (TNT) adsorption on a MgO(001) surface was carried out using density functional theory (DFT) combined with periodic boundary conditions. Four different initial orientations of the TNT molecule, adsorbed on two different representations of the MgO(001...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/359202 |
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