Table 4 Interatomic L-J potential parameters
Cu-O | Cu-H | C-O | C-H | O-O | O-H | H-H | |
---|---|---|---|---|---|---|---|
\( \sigma \Big(\overset{\circ }{\mathrm{A}\Big)} \) | 2.7475 | 1.3653 | 3.6 | 3.0 | 3.16435 | 0 | 0.40 |
ε(eV) | 0.038 | 0.02021 | 0.0075 | 0.002385 | 0.00706 | 0 | 0.00199 |
Cu-O | Cu-H | C-O | C-H | O-O | O-H | H-H | |
---|---|---|---|---|---|---|---|
\( \sigma \Big(\overset{\circ }{\mathrm{A}\Big)} \) | 2.7475 | 1.3653 | 3.6 | 3.0 | 3.16435 | 0 | 0.40 |
ε(eV) | 0.038 | 0.02021 | 0.0075 | 0.002385 | 0.00706 | 0 | 0.00199 |