# Single Si layer: Si1 = Atom('Si') Si2 = Atom('Si') Si3 = Atom('Si') Si4 = Atom('Si') Si5 = Atom('Si') Si6 = Atom('Si') H1 = Atom('H') H2 = Atom('H') H3 = Atom('H') H4 = Atom('H') H5 = Atom('H') H6 = Atom('H') b12 = Bond(Si1, Si2) b23 = Bond(Si2, Si3) b34 = Bond(Si3, Si4) b45 = Bond(Si4, Si5) b56 = Bond(Si5, Si6) b61 = Bond(Si6, Si1) hb1 = Bond(Si1, H1) hb2 = Bond(Si2, H2) hb3 = Bond(Si3, H3) hb4 = Bond(Si4, H4) hb5 = Bond(Si5, H5) hb6 = Bond(Si6, H6) da1 = Dihedral(Si1,Si2,Si3,Si4,60*deg) da2 = Dihedral(Si2,Si3,Si4,Si5,-60*deg) dh1 = Dihedral(Si3,Si2,Si1,H1,180*deg) dh2 = Dihedral(Si6,Si1,Si2,H2,180*deg) dh3 = Dihedral(Si1,Si2,Si3,H3,180*deg) dh4 = Dihedral(Si6,Si5,Si4,H4,180*deg) dh5 = Dihedral(Si3,Si4,Si5,H5,180*deg) dh6 = Dihedral(Si4,Si5,Si6,H6,180*deg) amber_atom_type = {Si1: 'SI', Si2: 'SI', Si3: 'SI', Si4: 'SI', Si5: 'SI', Si6: 'SI', H1: 'HC', H2: 'HC', H3: 'HC', H4: 'HC', H5: 'HC', H6: 'HC'} # somewhat arbitrary charges amber_charge = {Si1: 0.,Si2: 0.,Si3: 0.,Si4: 0.,Si5: 0.,Si6: 0.,\ H1: 0.1, H2: 0.1, H3: 0.1, H4: 0.1, H5: 0.1, H6: 0.1} dC1a = DanglingBond(Si1, Dihedral(None,Si1,Si6,Si5,-60*deg)) dC2a = DanglingBond(Si2, Dihedral(Si6,Si1,Si2,None, 60*deg)) dC3a = DanglingBond(Si3, Dihedral(Si1,Si2,Si3,None,-60*deg)) dC4a = DanglingBond(Si4, Dihedral(Si2,Si3,Si4,None, 60*deg)) dC5a = DanglingBond(Si5, Dihedral(Si3,Si4,Si5,None,-60*deg)) dC6a = DanglingBond(Si6, Dihedral(None,Si6,Si1,Si2, 60*deg)) hookup = Hook(None, [dC1a,dC3a,dC5a]) hookdown = Hook(None, [dC2a,dC4a,dC6a])