Table 2

LJ potential parameters for O-O, O-Cu, O-C, C-H, and Cu-H atom pairs
Parameter O-O O-Cu O-C C-H Cu-H
Equilibrium distance (σ, Å) 3.166 2.744 3.6 2.81 2.135
Cohesive energy (ϵ, 10−3 eV) 6.736 62.0 5.5 2.12 22.48
Cutoff distance (Å) 9.8 7.0 7.0 7.0 7.0
Bond length (Å) 1
H-O-H angle (deg) 109.47
qO −0.847 e
qH (qO)/2

Wang and Shi

Wang and Shi Nanoscale Research Letters 2013 8:389   doi:10.1186/1556-276X-8-389

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