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

• . Moreover, some studies have shown controversy in the binding energies of ground state clusters even for similar geometry and functionals used for calculation [1][13]. In addition, there are no reported G0W0 studies for Ca clusters, which in the past have provided better IP and Egap for various systems. For

• energy for calcium ground-state clusters (n = 2–20) The data is plotted against the reported work of Liang et al. [13] and Dai and Blaisten-Barojas [26]. The IPs and EAs of calcium ground-state clusters (n = 2–20). The data is presented by G0W0 studies, compared with anionic experimental work [29] and

Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• ionization potential compared to other methods. Keywords: binding energies; CALYPSO structure prediction; DFT; G0W0 studies; zinc clusters; zinc isomers; Introduction Zinc is a group-IIB element that is frequently used as a galvanizing material and in storage media as an anode [1][2][3]. However, its

• many clusters with higher accuracy. In addition to G0W0, we have also applied the correction. The unavailability of experimental data is a key issue because of which the determination of ground state and electronic properties remains unexplored. To our knowledge, no G0W0 studies on neutral zinc