1999年1月1日 · A new 3D structural model of these CuCl 2 –GIC was defined based on a monoclinic, face-centred pseudo-orthorhombic unit cell and the X-ray and electron diffraction patterns were computed

2012年7月30日 · First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl 2 (100) surface. Structural parameters of the bulk CuCl 2 are reported and compared with the experimental values.

2012年7月29日 · First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl2 (100) surface. Structural parameters of the bulk CuCl2...

Electronic properties of the CuCl2(100) surface are investigated by calculating the density of state (DOS) and the projected density of state for a slab containing five layers. First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl2(100) surface.

结构搜索数据表明CuCl2具有P-4m2空间对称性，呈现类似-2D SiO2的四方晶格构型，展现出较好的热力学、动力学、和机械学稳定性。 通过对其力学性质研究，发现它具有较大负泊松比（|0.4|），呈现出平面拉伸膨胀（拉胀）特性。

First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl2 (100) surface. Structural parameters of the bulk CuCl2 are reported and compared with the experimental values.

CuCl 2的预测居里温度达到~47 K，其铁磁性与构型中Cu 3d 和Cl 3p 态之间的强杂化有关。此外，在双轴拉伸应变或载流子掺杂时，CuCl2单层可以从铁磁性转变为非磁性，从半金属转变为金属。这些特性赋予了这种 CuCl 2单层在拉胀/自旋电子纳米器件中的巨大应用潜力。

2017年8月28日 · 本文选取 CuCl， .2H，0 晶体的聚集体形貌，根据结晶学、晶体形貌学的基 本原理，建立了该晶体聚集体理论模型，再将该理论模型与实际晶体聚集体形貌进行对比，验证了模型的正 确性。 2 实验与观察 将CuCI， . 2H，0 晶体溶于水溶液中，配置成不同浓度的不饱和榕液，将不饱和溶液充分搅匀后滴于一片 洁净与平滑的载玻片上，再用一片盖玻片将液滴轻轻压实，静置-段时间，晶体从盖破片边缘结晶出来，形成 了晶体聚集体形貌。 将获得的晶体聚集体形貌 …

This paper reports on quantum-chemical analysis of the linear structure of CuCl2 by Hartree-Fock (HF) and density functional theory (DFT) methods and also by time-dependent HF (TD HF) and DFT (TD DFT) techniques. Using pure DFT exchange correlation functional (B3LYP) yields the best agreement with the experimental electronic spectra of CuCl2.

A simple model for the electronic states of CuCl is to consider the molecule as a CuC (3d10) cation and a Cl¡ (3p6) anion, and the molecular orbitals in terms of the atomic orbitals of the individual ions.