A combination of experimental spectroscopies (UV–vis and Fourier-transform infrared) and computational modeling was used to investigate the coordination of small ligands (aminopropanol and propanediol) to Pd species during the metal nanoparticle formation process. Differences emerged between O- (propanediol) and N-containing (aminopropanol) ligands. In particular, a strong interaction between the NH amino group and Pd 2+ ions could be inferred on the basis of spectroscopic evidences, which was corroborated by theoretical simulations, which confirmed the preferential coordination of aminopropanol through the NH group. This interaction seems to potentially cause the aminopropanol ligand to control the particle shape through a selective blocking of Pd(100) facets, which promote the growth on the Pd(111) facets.

The majority of properties of physical systems and molecules are derived from the character and interaction of their constituent atoms. The symmetry of these interactions provides significant insight into the form and quality of resultant properties such as polarizability, dipole moments, and elasticity. In order to better utilise symmetry as a tool within science, here we introduce four novel methods of symmetry analysis as part of the Irregular Particle Symmetry Analysis software (IPSA). The IPSA software package presents a framework for examining continuous symmetry and group theory under a consistent structure, enabling a unique insight into how the geometric symmetry of atomic structures may be examined and quantified. The methods presented within this paper are practical procedures for characterisation and low-cost additions to existing examinations of materials and molecular properties with a wide range of applications, including areas such as electronic structure estimation, calculation simplification, geometry classification, analysis of dynamics, spectrographic interpretation, and property prediction.