Role of the Magnetic Anisotropy in Atomic- Spin Sensing of 1 D Molecular Chains

被引:22
作者
Waeckerlin, Christian [1 ,7 ]
Cahlik, Ales [1 ]
Goikoetxea, Joseba [2 ]
Stetsovych, Oleksandr [1 ]
Medvedeva, Dania [1 ]
Redondo, Jesus [1 ]
Svec, Martin [1 ]
Delley, Bernard [3 ]
Ondracek, Martin [1 ]
Pinar, Andres [1 ,4 ]
Blanco-Rey, Maria [5 ,6 ]
Kolorenc, Jindrich [1 ]
Arnau, Andres [2 ,5 ,6 ]
Jelinek, Pavel [1 ,6 ]
机构
[1] Czech Acad Sci, Inst Phys, Prague 16200, Czech Republic
[2] Ctr Fis Mat CFM MPC CSIC UPV EHU, Donostia San Sebastian 20018, Spain
[3] Paul Scherrer Inst, Condensed Matter Theory, CH-5232 Villigen, Switzerland
[4] Charles Univ Prague, Fac Math & Phys, Dept Surface & Plasma Sci, Prague 12116, Czech Republic
[5] Univ Basque Country, Fac Quim, Dept Polimeros & Mat Avanzados Fis Quim & Tecnol, Donostia San Sebastian 20080, Spain
[6] Donostia Int Phys Ctr DIPC, Donostia San Sebastian 20018, Spain
[7] Swiss Fed Labs Mat Sci & Technol, Empa, Surface Sci & Coating Technol, CH-8600 Dubendorf, Switzerland
基金
瑞士国家科学基金会;
关键词
1D metal-organic nanomaterials; magnetism; scanning tunneling microscopy; nickelocene; inelastic tunneling spectroscopy; X-ray magnetic circular dichroism; density functional theory; DENSITY-FUNCTIONAL CALCULATION; SINGLE-MOLECULE; MAGNETOCRYSTALLINE ANISOTROPY; VIBRATIONAL SPECTROSCOPY; ENERGY; EXCITATION; MODEL; STATE;
D O I
10.1021/acsnano.2c05609
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
One-dimensional metal-organic chains often possess a complex magnetic structure susceptible to modifica-tion by alteration of their chemical composition. The possibility to tune their magnetic properties provides an interest i n g playground to explore quasi-particle interactions in low-dimensional systems. Despite the great effort invested so far, a detailed understand i n g of the interactions governing the electronic and magnetic properties of the low-dimensional systems is st i l l incomplete. One of the reasons is the limited abi l i t y to characterize their magnetic properties at the atomic scale. Here, we provide a comprehensive study of the magnetic properties of metal-organic one-dimensional (1D) coordina-tion polymers consisting of 2,5-diamino-1,4-benzoquinonedu mine ligands coordinated with Co or Cr atoms synthesized under ultrahigh-vacuum conditions on a Au(111) surface. A combination of integral X-ray spectroscopy with local-probe inelastic electron tunneling spectroscopy corroborated by multiplet analysis, density functional theory, and inelastic electron tunneling simulations enables us to obtain essential information about their magnetic structures, including the spin magnitude and orientation at the magneti c atoms, as wel l as the magnetic anisotropy.
引用
收藏
页码:16402 / 16413
页数:12
相关论文
共 68 条
[1]   Occupation matrix control of d- and f-electron localisations using DFT plus U [J].
Allen, Jeremy P. ;
Watson, Graeme W. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (39) :21016-21031
[2]   DENSITY-FUNCTIONAL CALCULATION OF EFFECTIVE COULOMB INTERACTIONS IN METALS [J].
ANISIMOV, VI ;
GUNNARSSON, O .
PHYSICAL REVIEW B, 1991, 43 (10) :7570-7574
[3]  
[Anonymous], 1999, Advanced Inorganic Chemistry
[4]   Characterization of single-molecule pentanedithiol junctions by inelastic electron tunneling spectroscopy and first-principles calculations [J].
Arroyo, Carlos R. ;
Frederiksen, Thomas ;
Rubio-Bollinger, Gabino ;
Velez, Marisela ;
Arnau, Andres ;
Sanchez-Portal, Daniel ;
Agrait, Nicolas .
PHYSICAL REVIEW B, 2010, 81 (07)
[5]   Calculations of Hubbard U from first-principles [J].
Aryasetiawan, F. ;
Karlsson, K. ;
Jepsen, O. ;
Schoenberger, U. .
PHYSICAL REVIEW B, 2006, 74 (12)
[6]   Frequency-dependent local interactions and low-energy effective models from electronic structure calculations [J].
Aryasetiawan, F ;
Imada, M ;
Georges, A ;
Kotliar, G ;
Biermann, S ;
Lichtenstein, AI .
PHYSICAL REVIEW B, 2004, 70 (19) :1-8
[7]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[8]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[9]  
Blugel S., 2007, HDB MAGNETISM ADV MA
[10]   Ab initio molecular simulations with numeric atom-centered orbitals [J].
Blum, Volker ;
Gehrke, Ralf ;
Hanke, Felix ;
Havu, Paula ;
Havu, Ville ;
Ren, Xinguo ;
Reuter, Karsten ;
Scheffler, Matthias .
COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (11) :2175-2196