Ab Initio Study of Structural and Magnetic Properties of TM n(ferrocene) n+1 (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires(n=∞)

Xiuyun Zhang, Jinlan Wang, Yi Gao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

54 Citations (Scopus)

Abstract

Structural and magnetic properties of multidecker sandwich clusters TM n(ferrocene) n+1 [TM=V, Ti, Sc, Mn, ferrocene=FeCp2, n=1-3] and corresponding one-dimensional sandwich nanowires (n=∞) are studied by means of gradient-corrected density functional theory. The TMn(FeCp2) n+1 clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TMn(FeCp2) n+1 (TM=V, Ti, Mn) increases linearly with the size n. More strikingly, Tin(FeCp2) n+1 and Vn(FeCp2) n+1 (n= 1-3) exhibit high magnetic moments 4, 8, 12 μB and 1, 6, 11 μB, respectively. In contrast, Sc n(FeCp2) n+1 clusters are paramagnetic. The [TM(FeCp2)]∞ sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, [V(FeCp2)]∞ nanowire possesses the highest magnetic moment (5 μB) per unit cell.

Original languageEnglish (US)
Pages (from-to)537-545
Number of pages9
JournalACS Nano
Volume3
Issue number3
DOIs
StatePublished - Mar 24 2009

Fingerprint

Nanowires
Structural properties
Magnetic properties
nanowires
Magnetic moments
magnetic properties
magnetic moments
Sandwich structures
Tin
sandwich structures
Density functional theory
tin
Energy gap
Semiconductor materials
density functional theory
gradients
ferrocene
TM 1
cells
interactions

Keywords

  • Density functional theory
  • High magnetic moments
  • Nanomagnetism
  • Sandwich clusters and nanowires

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Ab Initio Study of Structural and Magnetic Properties of TM n(ferrocene) n+1 (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires(n=∞). / Zhang, Xiuyun; Wang, Jinlan; Gao, Yi; Zeng, Xiao Cheng.

In: ACS Nano, Vol. 3, No. 3, 24.03.2009, p. 537-545.

Research output: Contribution to journalArticle

@article{6a3730ec69a341fab0e580ef944591ac,
title = "Ab Initio Study of Structural and Magnetic Properties of TM n(ferrocene) n+1 (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires(n=∞)",
abstract = "Structural and magnetic properties of multidecker sandwich clusters TM n(ferrocene) n+1 [TM=V, Ti, Sc, Mn, ferrocene=FeCp2, n=1-3] and corresponding one-dimensional sandwich nanowires (n=∞) are studied by means of gradient-corrected density functional theory. The TMn(FeCp2) n+1 clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TMn(FeCp2) n+1 (TM=V, Ti, Mn) increases linearly with the size n. More strikingly, Tin(FeCp2) n+1 and Vn(FeCp2) n+1 (n= 1-3) exhibit high magnetic moments 4, 8, 12 μB and 1, 6, 11 μB, respectively. In contrast, Sc n(FeCp2) n+1 clusters are paramagnetic. The [TM(FeCp2)]∞ sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, [V(FeCp2)]∞ nanowire possesses the highest magnetic moment (5 μB) per unit cell.",
keywords = "Density functional theory, High magnetic moments, Nanomagnetism, Sandwich clusters and nanowires",
author = "Xiuyun Zhang and Jinlan Wang and Yi Gao and Zeng, {Xiao Cheng}",
year = "2009",
month = "3",
day = "24",
doi = "10.1021/nn800794c",
language = "English (US)",
volume = "3",
pages = "537--545",
journal = "ACS Nano",
issn = "1936-0851",
publisher = "American Chemical Society",
number = "3",

}

TY - JOUR

T1 - Ab Initio Study of Structural and Magnetic Properties of TM n(ferrocene) n+1 (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires(n=∞)

AU - Zhang, Xiuyun

AU - Wang, Jinlan

AU - Gao, Yi

AU - Zeng, Xiao Cheng

PY - 2009/3/24

Y1 - 2009/3/24

N2 - Structural and magnetic properties of multidecker sandwich clusters TM n(ferrocene) n+1 [TM=V, Ti, Sc, Mn, ferrocene=FeCp2, n=1-3] and corresponding one-dimensional sandwich nanowires (n=∞) are studied by means of gradient-corrected density functional theory. The TMn(FeCp2) n+1 clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TMn(FeCp2) n+1 (TM=V, Ti, Mn) increases linearly with the size n. More strikingly, Tin(FeCp2) n+1 and Vn(FeCp2) n+1 (n= 1-3) exhibit high magnetic moments 4, 8, 12 μB and 1, 6, 11 μB, respectively. In contrast, Sc n(FeCp2) n+1 clusters are paramagnetic. The [TM(FeCp2)]∞ sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, [V(FeCp2)]∞ nanowire possesses the highest magnetic moment (5 μB) per unit cell.

AB - Structural and magnetic properties of multidecker sandwich clusters TM n(ferrocene) n+1 [TM=V, Ti, Sc, Mn, ferrocene=FeCp2, n=1-3] and corresponding one-dimensional sandwich nanowires (n=∞) are studied by means of gradient-corrected density functional theory. The TMn(FeCp2) n+1 clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TMn(FeCp2) n+1 (TM=V, Ti, Mn) increases linearly with the size n. More strikingly, Tin(FeCp2) n+1 and Vn(FeCp2) n+1 (n= 1-3) exhibit high magnetic moments 4, 8, 12 μB and 1, 6, 11 μB, respectively. In contrast, Sc n(FeCp2) n+1 clusters are paramagnetic. The [TM(FeCp2)]∞ sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, [V(FeCp2)]∞ nanowire possesses the highest magnetic moment (5 μB) per unit cell.

KW - Density functional theory

KW - High magnetic moments

KW - Nanomagnetism

KW - Sandwich clusters and nanowires

UR - http://www.scopus.com/inward/record.url?scp=65249119658&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=65249119658&partnerID=8YFLogxK

U2 - 10.1021/nn800794c

DO - 10.1021/nn800794c

M3 - Article

C2 - 19256546

AN - SCOPUS:65249119658

VL - 3

SP - 537

EP - 545

JO - ACS Nano

JF - ACS Nano

SN - 1936-0851

IS - 3

ER -