Search for potential minimum positions in metal-organic hybrids, (C2H5NH3)2CuCl4 and (C6H5CH2CH2NH3)2CuCl4, by using density functional theory

13th International Conference on Muon Spin Rotation, Relaxation and Resonance

Suprayoga, E.^1,2 ; Nugroho, A.A.^2 ; Polyakov, A.O.^3 ; Palstra, T.T.M.^3 ; Watanabe, I.^1

Advanced Meson Science Laboratory, RIKEN Nishina Center, 2-1 Wakoshi, Hirosawa, Saitama

351-0198, Japan^1

Physics Study Program, Faculty of Mathematics and Natural Science, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40131, Indonesia^2

Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, Groningen

9747AG, Netherlands^3

关键词: Ab initio density functional theories (DFT);    Metal-organic hybrids;    Phenyl rings;    Potential minima;    Radical formation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/551/1/012054/pdf
DOI  :  10.1088/1742-6596/551/1/012054

来源: IOP

【 摘 要 】

The ab-initio density functional theory analysis was applied to metal-organic hybrids, (C2H5NH3)2CuCl4 (EA) and (C6H5CH2CH2NH3)2CuCl4 (PEA), in order to estimate possible muons stopping positions. Six potential minimum positions and eight ones were revealed in PA and PEA, respectively. Those potential minimum positions can be regarded as initial stopping positions of injected muons. All of expected potential minimum points in EA were near and around the apical Cl and the CuCl2 plane of the CuCl6 octahedra. Instead, in the case of PEA, two of eight positions were close to the phenyl ring giving a possibility that there would be muon states which couple surrounding electrons via a radical formation.