Search for potential minimum positions in metal-organic hybrids, (C sub(2)H sub(5)NH sub(3)) sub(2)CuCl sub(4) and (C sub(6)H sub(5)CH sub(2) CH sub(2)NH sub(3)) sub(2)CuCl sub(4), by using density functional theory

The ab-initio density functional theory analysis was applied to metal-organic hybrids, (C sub(2)H sub(5)NH sub(3)) sub(2)CuCl sub(4) (EA) and (c sub(6)H sub(5)CH sub(2)CH sub(2)NH sub(3)) sub(2)CuCl sub(4) (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 CuCl sub(2) plane of the CuCl sub(6) 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.