Fig. 1: Amphiphilicity ascertainment of Cd^II/L-cysteine nanowires.

a The interaction energies between Cd^II/L-cysteine nanowires and water/n-hexane molecules, involving four conditions (Color code: Cd, pink; S, yellow; O, violet; N, blue; C, green; H, gray): S atom of nanowire interacts with H atom of water molecule (R − S*/*H − OH); S atom of nanowire interacts with H atom of n-hexane molecule (R − S*/*H−hex); H atom of the −OH in −COOH interacts with O atom of water molecule (R − COOH*/*OH₂); O atom in the C = O of −COOH interacts with H atom of n-hexane molecule (R − CO*OH/*H−hex). b–e The partial density of states (PDOS) was used to illustrate the bonding mechanism between the involved atoms. Insets are the charge density difference (yellow and green domains stand for electron accumulation and depletion, respectively). f Negative crystal orbital Hamilton population (−COHP) was employed to elucidate the stability of hydrogen bonds, where −COHP > 0 represents the bonding state, while −COHP < 0 denotes the antibonding one. Note: ICOHP refers to the integral of COHP. g Schematic of amphiphilic Cd^II/L-cysteine nanowires, originating from amphiphilic S atoms and −COOH groups on them. Source data are provided as a Source Data file.