First-Principles Study of Electron Transport through the Single-Molecule Magnet Mn12

被引：79

作者：

Barraza-Lopez, Salvador ^{[1
]}

Park, Kyungwha ^{[1
]}

Garcia-Suarez, Victor ^{[2
]}

Ferrer, Jaime ^{[3
,4
]}

机构：

[1] Virginia Polytech Inst & State Univ, Dept Phys, Blacksburg, VA 24061 USA

[2] Univ Lancaster, Dept Phys, Lancaster LA1 4YB, England

[3] Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain

[4] CINN, Oviedo 33007, Spain

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 24期

基金：

美国国家科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; APPROXIMATION; MAGNETIZATION; RELAXATION; REDUCTION; SYSTEM;

D O I：

10.1103/PhysRevLett.102.246801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We examine electron transport through a single-molecule magnet Mn-12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong dependence of charge distribution on local environments. The spin filtering remains robust with different molecular geometries and interfaces, and strong electron correlations, while the charge distribution over the Mn-12 strongly depends on them. We point out a qualitative difference between locally charged and free-electron-charged Mn-12.

引用

页数：4

共 30 条

[1] High-frequency EPR spectra of a molecular nanomagnet: Understanding quantum tunneling of the magnetization [J].

Barra, AL ;

Gatteschi, D ;

Sessoli, R .

PHYSICAL REVIEW B, 1997, 56 (13) :8192-8198

[2] The interaction between a monolayer of single-molecule magnets and a metal surface [J].

Barraza-Lopez, Salvador ;

Avery, Michael C. ;

Park, Kyungwha .

JOURNAL OF APPLIED PHYSICS, 2008, 103 (07)

[3] First-principles study of a single-molecule magnet Mn12 monolayer on the Au(111) surface [J].

Barraza-Lopez, Salvador ;

Avery, Michael C. ;

Park, Kyungwha .

PHYSICAL REVIEW B, 2007, 76 (22)

[4] Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes [J].

Barraza-Lopez, Salvador ;

Park, Kyungwha ;

Garcia-Suarez, Victor ;

Ferrer, Jaime .

JOURNAL OF APPLIED PHYSICS, 2009, 105 (07)

[5] Inelastic neutron scattering study of electron reduction in Mn12 derivatives [J].

Basler, R ;

Sieber, A ;

Chaboussant, G ;

Güdel, HU ;

Chakov, NE ;

Soler, M ;

Christou, G ;

Desmedt, A ;

Lechner, R .

INORGANIC CHEMISTRY, 2005, 44 (03) :649-653

[6] A tunable Kondo effect in quantum dots [J].

Cronenwett, SM ;

Oosterkamp, TH ;

Kouwenhoven, LP .

SCIENCE, 1998, 281 (5376) :540-544

[7] Transport through anisotropic magnetic molecules with partially ferromagnetic leads: Spin-charge conversion and negative differential conductance [J].

Elste, Florian ;

Timm, Carsten .

PHYSICAL REVIEW B, 2006, 73 (23)

[8] HIGH-SPIN MOLECULES - UNUSUAL MAGNETIC-SUSCEPTIBILITY RELAXATION EFFECTS IN [MN12O12(O(2)CET)(16)(H2O)(3)] (S=9) AND THE ONE-ELECTRON REDUCTION PRODUCT (PPH4)[MN12O12(O(2)CET)(16)(H2O)(4)] (S=19/2) [J].

EPPLEY, HJ ;

TSAI, HL ;

DEVRIES, N ;

FOLTING, K ;

CHRISTOU, G ;

HENDRICKSON, DN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (01) :301-317

[9] On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods [J].

Fernandez-Seivane, L. ;

Oliveira, M. A. ;

Sanvito, S. ;

Ferrer, J. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (34) :7999-8013

[10] Kondo effect in a single-electron transistor [J].

Goldhaber-Gordon, D ;

Shtrikman, H ;

Mahalu, D ;

Abusch-Magder, D ;

Meirav, U ;

Kastner, MA .

NATURE, 1998, 391 (6663) :156-159

← 1 2 3 →