Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• /bjnano.15.82 Abstract Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized

• G0W0@PBE calculation showed that the larger cluster has less variation, whereas the electron affinities of the series have an increasing trend. The ionization potentials from the G0W0 benchmark for the calcium cluster series have not yet been described in the literature. Keywords: calcium clusters

• clusters occurs above the trimer cluster. Small calcium clusters (2–5) have been investigated using first-principles calculations incorporating the electron correlation effects [4][5][6][7]. In 3D cluster structures, it can be used in the manufacturing of coating materials, which is useful for high