Examining some mechanical and physical properties of gold
محورهای موضوعی : Smart & Advanced Materials
Hassan Ghalami Bavil Olyaee
1
(Islamic Azad University-South Tehran Branch)
Seyed Hamed Ghasemi
2
()
Karar Nadhom Yasein
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.
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