Fig. 4: Atomic models and simulated powder X-ray diffraction spectra of indium phosphide quantum dots with ligand ordering simulated through molecular dynamics compared with experimental data.

a Atomic model of an indium phosphide quantum dot capped with myristates after molecular dynamics simulations at 300 K. b Atomic model of an indium phosphide quantum dot capped with myristates after molecular dynamics simulations at 400 K. c Atomic model of an indium phosphide quantum dot capped with myristates after molecular dynamics simulations at 500 K. d Simulated powder X-ray diffraction spectra of indium phosphide quantum dots before and after molecular dynamics simulations. e Experimental powder X-ray diffraction spectra of indium phosphide quantum dots capped with stearate depicting the peak shifting and decreasing in intensity at an increased temperature. f Experimental powder X-ray diffraction spectra of indium phosphide quantum dots capped with stearate showing the disappearance of the ligand peak at 500 K followed by its reappearance when cooled back to 300 K. Note that patterns depicted in e and f were measured on different instruments. The broadening of the (111) diffraction peak in the heated and cooled spectra is evidence that the sample may have slightly degraded due to sustained high temperatures. Cu K-\(\alpha \) \((\lambda =1.5418\; {\AA}) \) is the X-ray source for all experimental and simulated powder X-ray diffraction spectra.