Table 2. Model details of different concentrations of CTAB/CTAC surfactant in water on the gold(111), (110) and (100) surfaces.

Name of surfaces	No. of CTAB/CTAC	No. of water molecules	Box dimensions X [nm], Y [nm], Z [nm]
100% CTAB
Au(111)	180/0	4982	4.07, 4.07, 15.47
Au(110)	180/0	4936	4.08, 4.08, 15.90
Au(100)	180/0	4884	4.1, 4.1, 15.61
50% CTAB	50% CTAC
Au(111)	90/90	4802	4.06, 4.06, 15.44
Au(110)	90/90	4802	4.08, 4.08, 15.54
Au(100)	90/90	4802	4.1, 4.1, 15.61
25% CTAB	75% CTAC
Au(111)	45/135	4982	4.07, 4.07, 15.49
Au(110)	45/135	4936	4.08, 4.08, 15.92
Au(100)	45/135	4884	4.11, 4.11, 15.64
100% CTAC
Au(111)	0/180	4982	4.07, 4.07, 15.47
Au(110)	0/180	5651	4.14, 4.14, 15.75
Au(100)	0/180	4884	4.11, 4.11, 15.65