分类: 物理学 >> 核物理学 提交时间: 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要: We performed density functional theory calculations of H, C, and O chemisorption on the UN(001) and (111) surfaces using the generalized gradient approximation (GGA) and the Hubbard U parameter and revised Perdew-Burke-Ernzerhof (RPBE) exchange-correlation functional at non-spin polarized level with the periodic slab model. Chemisorption energies vs. distance of molecules from UN(001) and UN(111) surfaces have been optimized for four symmetrical chemisorption sites, respectively. The results show that the Hollow, N-top, and Hollow adsorption sites are the most stable sites for H, C, and O atoms with chemisorption energies of 13.06, 25.50 and 27.34 kJ/mol for UN(001) surface, respectively. From the point of adsorbent (UN(001) and UN(111) surfaces in this paper), interaction of O with the chemisorbed surface is of the maximum magnitude, then C and H, which are in agreement with electronegativities of individual atoms. For the UN(001) surface, U-N bond lengths change relatively little (10%). Electronic structure calculations indicate that Bridge position is equivalent with Hollow position, and the most stable chemisorption position for H, C, and O atoms are all Bridge (or Hollow) position for the UN(111) surface. Calculated electronic density of states (DOSs) demonstrate electronic charge transfer between s, p orbitals in chemisorbed atoms and U 6d, 5f orbitals.
分类: 核科学技术 >> 核探测技术与核电子学 提交时间: 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要: A new electrode structure CdZnTe (Cadmium Zinc Telluride) detector named Binode CdZnTe has been proposed in this paper. Together with the softwares of MAXWELL, GEANT4, and ROOT, the charge collection process and its gamma spectrum of the detector have been simulated and the detector structure has been optimized. In order to improve its performance further, Compton scattering effect correction has been used. The simulation results demonstrate that with refined design and Compton scattering effect correction, Binode CdZnTe detectors is capable of achieving 3.92% FWHM at 122 keV, and 1.27% FWHM at 662 keV. Compared with other single-polarity (electron-only) detector configurations, Binode CdZnTe detector offers a cost effective and simple structure alternative with comparable energy resolution.