Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces

被引:2
|
作者
Bhandary, Sumanta [3 ,4 ]
Poli, Emiliano [1 ]
Teobaldi, Gilberto [1 ,2 ]
O'Regan, David D. [3 ,4 ]
机构
[1] Rutherford Appleton Lab, STFC UKRI, Sci Comp Dept, Didcot OX11 0QX, England
[2] Univ Southampton, Sch Chem, Southampton SO17 1BJ, England
[3] Trinity Coll Dublin, Sch Phys, Dublin, Ireland
[4] Trinity Coll Dublin, CRANN Inst, Dublin, Ireland
基金
英国工程与自然科学研究理事会; 爱尔兰科学基金会;
关键词
molecular spintronics; organic electronics; magnetic phthalocyanine; magnetism; electron correlation; electron screening; MAGNETIC-ANISOTROPY; SINGLE;
D O I
10.1021/acsnano.3c00247
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly influenced by the quantum fluctuations that arise at the inevitable metal-molecule interface in a device architecture. In this study, we have systematically investigated the dynamical screening effects in phthalocyanine molecules hosting a series of transition-metal ions (Ti, V, Cr, Mn, Fe, Co, and Ni) in contact with the Cu(111) surface. Using comprehensive density functional theory plus Anderson's Impurity Model calculations, we show that the orbital-dependent hybridization and electron correlation together result in strong charge and spin fluctuations. While the instantaneous spin moments of the transition-metal ions are near atomic-like, we find that screening gives rise to considerable lowering or even quenching of these. Our results highlight the importance of quantum fluctuations in metal-contacted molecular devices, which may influence the results obtained from theoretical or experimental probes, depending on their possibly material-dependent characteristic sampling time-scales.
引用
收藏
页码:5974 / 5983
页数:10
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