Examining some mechanical and physical properties of gold
محورهای موضوعی : Smart & Advanced MaterialsHassan Ghalami Bavil Olyaee 1 , Seyed Hamed Ghasemi 2 , Karar Nadhom Yasein 3
1 - Islamic Azad University-South Tehran Branch
2 -
3 - Islamic Azad University South Branch
کلید واژه: Gold, HOMO-LUMO, mechanical properties,
چکیده مقاله :
This article utilizes computational software to explore the characteristics of a gold lattice structured in a Face-Centered Cubic (FCC) arrangement. The investigation reveals a heat of formation for gold metal, calculated at 475.2972 kcal/mol, elucidating the energy required for the formation of one mole of gold from its constituent atoms. Infrared (IR) spectroscopy findings are also discussed, with green arrows indicating the normal modes of vibration for gold atoms within the FCC lattice at specific wavelengths. These arrows provide visual representations of the oscillation directions during each vibrational mode when exposed to infrared light. Furthermore, the article examines electronic properties, highlighting the HOMO and LUMO energy levels calculated at -11.61 eV and -7.94 eV, respectively. These levels denote the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), with negative signs indicating bonding orbitals that contribute to material stability. The energy difference of 3.67 eV between HOMO and LUMO influences various properties of gold, such as its electrical conductivity and band gap.
1.T Sonklin, S Tongpeng, D Munthala, Development of gold nanospikes-modified quartz crystal microbalance biosensor for prostate specific antigen detection, 2024 – Elsevier
2. L Yang, H Wang, D Zhang, Large deformation, high energy density dielectric elastomer actuators: Principles, factors, optimization, applications, and prospects, 2024 – Elsevier
3. JL Montaño-Priede, A Sánchez-Iglesias, Quantifying Shape Transition in Anisotropic Plasmonic Nanoparticles through Geometric Inversion. Application to Gold Bipyramids, . Phys. Chem. Lett. 2024, 15, 14, 3914–3922
4. S Sellak, J Bensalah, H Ouaddari, Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations, 2024 - ACS Publications
5. N Alipanah, A Dehghani, AHJ Mofidabadi, DFT-details & atomic-scale MC/MD simulations and experimental exploration of the Silybum extract bio-molecules effectiveness in mitigating aggressive effects of …, 2024 – Elsevier
6. A Refaata, M Ibrahima , Microspectroscopic, DFT and QSAR Study of PVP/CaCO3 Blends as Potential Bone-Remineralization Membranes, Egyptian Journal of Chemistry, 2024 - journals.ekb.eg
7. M Rzycki, M Gładysiewicz-Kudrawiec, S Kraszewski, Molecular guidelines for promising antimicrobial agents, Scientific Reports, 2024
