Figure 4.

Most stable adsorption configurations of fragrance molecules (Lol and Lim) onto the Y-type zeolites as well as the calculated interaction energies for the adsorption at the PBE + TS/HI level of theory (Si, blue; Al, gray; O, red; Na, yellow; Ca, brown; La, green; C, brown; H, pink). The arrow points to the distance between the metal cation and the coordinating atoms of adsorbed molecules. The integral views showing the optimized configurations at a primitive cell scale are shown in Figure S9.