Chemical Physics Letters

ab initio potential points for the Ne–H2S complex

Data for: Can liquid density-fluctuations near solid surface drive the motion of nanoscale droplets?

Fits of rotational spectra to give spectroscopic constants, as executed by using the program PGOPHER

These are text files of all the data present in the figures of the paper.

Symmetry Adapted Perturbation Theory results for seven dimers considered in this work.

Excel workbook containing SAPT2+3dMP2 data collected in this study

All datas were performed on AFM

4-Aminopyridinium Perchlorate (APP), used to be known as a pyroelectric below 243K, is first discovered to be a new molecular ferroelectric in this work, which has a perfect electric hysteresis loops with a large spontaneous polarization of 1.0 mC/cm2 and a small coercive field of 0.67 kV/cm below 244.5 K. As shown in XRD,owing to the dramatic changes of the protonated cations and order-disorder of anions, the crystal symmetry of APP transforms from P21/c to P21 in this first-order phase transition, which is revealed by other measurements, such as differential scanning calorimetry, dielectric anomalies and Raman spectrum.Due to the lowing of the symmetry from the ideal tetrahedral geometry, splittings can be observed for the doubly degenerate modes. The modes of 405 cm-1 at 203 K were fitted by Gaussian functions.The symmetric stretching vibration at 405 cm-1 breaks up into two bands (402 cm-1, 408 cm-1) below transition temperature.

calculation method for experimental error

schematic representation of experimental technique