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NHC ligands demonstrate higher bonding stability compared to other in metal nanoclusters

Metal nanoclusters with dimensions close to the Fermi wavelength of electrons (approximately 1 nanometer) exhibit distinct quantum size effects, distinguishing them from larger counterparts.

- This intriguing property arises from the confinement of electrons within nanoscale structures, which leads to quantized energy levels and altered electronic properties, Maryam Sabooni Asre Hazer explains.

Her research emphasizes the importance of computational methods for understanding the properties of gold nanoclusters observed in experiments and discovering novel isomers with unique properties. She believes that the integration of computational techniques and machine learning will facilitate groundbreaking discoveries in nanoscience.

Sabooni successfully investigates the electronic and optical properties of ligand-protected gold nanoclusters using density functional theory (DFT). These calculations were run on a supercomputer in Finland, offering valuable insights into the nanoclusters' characteristics.

- By exploring their extraordinary properties, researchers can potentially unlock applications in diverse fields such as catalysis, electronics, and sensing, Sabooni adds.

In her thesis, Sabooni uncovers that NHC ligands demonstrate higher bonding stability compared to other ligands like phosphines and thiolates in metal-ligand complexes and ligand-protected metal clusters.

Unveiling the potential isomer structures of the [Au6(NHC-S)4]²⁺ nanocluster

Sabooni investigates an in-depth investigation into the atomic structure of potential isomers within a cluster comprising six gold atoms protected by four bidentate NHC-S ligand groups. In her research, Sabooni employs molecular dynamics simulations to investigate the potential structures of the [Au6(NHC-S)4]²⁺ nanocluster under varying conditions.

- This study sheds light on the extraordinary structural diversity manifested by the cluster in various environments, particularly in solution, in the presence of counterions, and within the crystalline structure, Sabooni describes.

Therefore, it functions as an illustrative example of the significant variations that can manifest between the solution and crystal forms of the nanocluster. In addition, Sabooni investigates the temporal evolution of orbital energies, revealing insights into their temporal fluctuations.

Notably, her research indicates that the highest occupied molecular orbital (HOMO) is especially susceptible to dynamic influences. This dynamic behavior of the HOMO has a profound effect on the optical absorption spectrum, resulting in the appearance of a distinct low-energy peak.

M.Sc. Maryam Sabooni Asre Hazer defends her doctoral dissertation in Chemistry "Electronic and Optical Properties of Gold Clusters with Carbene Ligands using Density Functional Theory Calculations" on Friday 9th of June at 12 o'clock in lecture hall FYS1 (Ylistönrinne, Survontie 9). The opponent is Associate Professor Alvaro Muñoz-Castro (San Sebastian University, Chile) and Custos is Academy Professor Hannu Häkkinen (Ģ��ֱ��). The doctoral dissertation is held in English.

Publication details

The dissertation “Electronic and Optical Properties of Gold Clusters with Carbene Ligands using Density Functional Theory Calculations” is published in the JYU Dissertations: