Ionization energies and electron distributions of one-end open sandwich clusters: Eun(C8H8)n (n=1–4)

Takegami, Ryuta; Hosoya, Natsuki; Suzumura, Jun Ichi; Yada, Keizo; Nakajima, Atsushi; Yabushita, Satoshi

doi:10.1016/j.cplett.2004.12.117

Cited by 28 publications

(37 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To date, various organometallic sandwich clusters have been successfully synthesized experimentally and extensively explored theoretically. The possible metal elements include alkali (alkaline‐earth) metals, 3 d ‐transition metals (TM), 4(5) f ‐lanthanide (actinide) metals (Ln); and the organic ligand molecules can be different hydrocarbon cycles C n H n ( n = 3–8) . Particularly, in 1995, Kaya and Nakajima group have synthesized stable linearly multidecked vanadium n –benzene m (V n Bz m , Bz = benzene = C 6 H 6 ) complexes using laser vaporization technique .…”

Section: Introductionmentioning

confidence: 99%

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

Yao

Zhang

Wang

2015

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Metal-ligand sandwich clusters and molecular wires, which are constituted by metal atoms and organic/inorganic ligands, show potential applications in molecular recognition, catalysis, nanocomposites, optoelectronic, and biological sensors due to their unique structure, electronic, magnetic, and optical properties. This review focuses on recent progress on organometallic sandwich complexes composed of 3d-transition metal or 4(5)f-lanthanide metal with polycyclic hydrocarbon rings like benzene, naphthalene, anthracene, pentalene, or cyclooctatetraene molecules and their hybrid sandwich structures. The stability, bonding characteristics, molecular magnetism, electronic, and transport properties are discussed. Current challenge and prospects in this field are also addressed.

show abstract

Section: Introductionmentioning

confidence: 99%

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

Yao

Zhang

Wang

2015

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Since the discovery of ferrocene, organometallic sandwich complexes, composed of metal atoms and π-conjugated ligands, have been inspiring ongoing interests because of their excellent electronic and magnetic properties and have become promising candidates for the next generation of electronic and spintronic devices. To date, various organometallic sandwich complexes, − incorporating organic–monocyclic–hydrocarbon ligands such as Bz(C 6 H 6 ), − Cp(C 5 H 5 ), − COT(C 8 H 8 ), − and so forth and organic–polycyclic–hydrocarbon ligands such as Np(C 10 H 6 ), , Pn(C 8 H 6 ), , coronene (C 24 H 12 ), and so forth, have been exemplified; besides, the metal atoms include the 3d transition-metal (TM) atoms and 4f lanthanid...…”

Section: Introductionmentioning

confidence: 99%

Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

Gao

et al. 2020

ACS Omega

View full text Add to dashboard Cite

Organometallic sandwich complexes, composed of cyclic hydrocarbon ligands and transition-metal atoms, display unique physical and chemical properties. In this work, the electronic and spin transport properties of one-dimensional (1D) VBz 2 ligand bimetallic sandwich complexes, VBz 2 −TM (TM = Cr, Mn, and Fe), are systematically investigated using density functional theory and nonequilibrium Green's function method. The results show that all the 1D infinite molecular wires [(VBz 2 )TM] ∞ (TM = Cr−Fe) are found to be thermodynamically stable with high binding energies (∼1.0−3.45 eV). In particular, they are predicted to be ferromagnetic half metals. Moreover, the I−V curves exhibit negative differential resistance for one, two, and three VBz 2 −TM wires at TM = Cr, Mn, and Fe, respectively, which is of great significance for certain electronic applications. Our findings strongly suggest that the benzene ligand bimetallic sandwich molecular wires are good candidates for potential electronics and spintronics.

show abstract

“…In recent years, the Eu n (COT) n +1 cluster compounds have received great research attention because of their ultralarge magnetic moment (∼7 μ B per Eu atom) and relative higher stability compared with the 3d-transition-metal−π-ligand sandwich complexes. The huge magnetic moment complexes were successfully synthesized with selective one-dimensional (1D) stacking up to 18 layers; thus, it was suggested as a promising candidate as a spin filter. − However, the 1D infinite [Eu-COT] ∞ molecular wire is a ferromagnetic (FM) semiconductor, and the SFE declined rapidly with the cluster size. However, it is noticed that some very small-sized Eu-COT clusters can serve as spin filters, such as Eu 2 (COT) 2 and Eu 3 (COT) 4 …”

Section: Introductionmentioning

confidence: 99%

Electronic Structure and Spin Transport Properties of a New Class of Semiconductor Surface-Confined One-Dimensional Half-Metallic [Eu-(C_nH_n–2)]_N (n = 7–9) Sandwich Compounds and Molecular Wires: First Principle Studies

et al. 2018

View full text Add to dashboard Cite

Transition-metal atom/π-conjugated ring sandwich compounds are promising candidates for application in molecular spintronics. However, a great challenge that has significantly restrained the practical application of these sandwich compounds is their fabrication on a well-characterized solid-state substrate in a controllable manner. In this work, we suggested a two-step self-assemble way to fabricate the Eu-C n H n−2 compounds on the hydrogen-terminated Si(100) surface and theoretically studied the geometric structure and electronic and magnetic properties. Theoretical results indicate that the silicon surface is an ideal substrate to support such kind of metal atom-encapsulated sandwich compounds as the lattice distance of silicon (100) surface is close to the inter-ring distances of freestanding gas-phase sandwich compounds. On the basis of the spin-polarized density functional theory calculations and ab initio molecular dynamics simulations, we find that the silicon surface-supported Si-[EuCh] N , Si-[EuCOT] N , and Si-[EuCnt] N sandwich compounds all process a ferromagnetic ground state. Moreover, the cycloheptatrienyl (Ch) and cyclononatetraenyl (Cnt) Eu sandwich compounds show half-metallic properties. The calculation of electron/spin transport properties using the nonequilibrium Green's-function method confirms that the Ch Eu sandwich compounds are excellent spin filters, and the spin filter efficiency (SFE) is independent of the cluster size (N), whereas the SFE of Si-[EuCOT] N decreases rapidly with the increase of cluster size. The perfect half-metallic properties of these surface-supported sandwich compounds are promising for future application in spin devices. The present work suggests a way to fabricate the half-metallic sandwich compounds on a semiconductor silicon surface.

show abstract

Ionization energies and electron distributions of one-end open sandwich clusters: Eun(C8H8)n (n=1–4)

Cited by 28 publications

References 11 publications

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

Electronic Structure and Spin Transport Properties of a New Class of Semiconductor Surface-Confined One-Dimensional Half-Metallic [Eu-(C_nH_n–2)]_N (n = 7–9) Sandwich Compounds and Molecular Wires: First Principle Studies

Contact Info

Product

Resources

About

Ionization energies and electron distributions of one-end open sandwich clusters: Eun(C8H8)n (n=1–4)

Cited by 28 publications

References 11 publications

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

The bonding characteristics and electronic and magnetic properties of organometallic sandwich clusters and nanowires

Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

Electronic Structure and Spin Transport Properties of a New Class of Semiconductor Surface-Confined One-Dimensional Half-Metallic [Eu-(CnHn–2)]N (n = 7–9) Sandwich Compounds and Molecular Wires: First Principle Studies

Contact Info

Product

Resources

About

Electronic Structure and Spin Transport Properties of a New Class of Semiconductor Surface-Confined One-Dimensional Half-Metallic [Eu-(C_nH_n–2)]_N (n = 7–9) Sandwich Compounds and Molecular Wires: First Principle Studies