Spin dimer and mapping analyses of the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O)

Hyun Joo Koo; Myung Hwan Whangbo

doi:10.1016/j.solidstatesciences.2009.03.023

Spin dimer and mapping analyses of the magnetic properties of VO(CH₃CO₂)₂ and VO(OCH₂CH₂O)

Hyun Joo Koo
, Myung Hwan Whangbo

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The spin exchange interactions of VO(CH₃CO₂)₂ and VO(OCH₂CH₂O) were investigated by performing spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. In agreement with experiment, both analyses show that the magnetic properties of VO(CH₃CO₂)₂ and VO(OCH₂CH₂O) are best described by uniform antiferromagnetic one-dimensional chain and isolated antiferromagnetic dimer models, respectively. Our study shows that the nearest-neighbor spin exchange in the one-dimensional chains of VO₅ square pyramids in VO(CH₃CO₂)₂ is mediated by the C 2p_π orbital of the carboxylate group, and that the cis spin dimers of VO(OCH₂CH₂O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH₂CH₂O).

Original language	English
Pages (from-to)	685-690
Number of pages	6
Journal	Solid State Sciences
Volume	12
Issue number	5
DOIs	https://doi.org/10.1016/j.solidstatesciences.2009.03.023
Publication status	Published - May 2010

Bibliographical note

Funding Information:
The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U.S. Department of Energy, under Grant DE-FG02-86ER45259.

Keywords

DFT calculations
Spin dimer analysis
Spin exchange interaction
Vanadyl acetate
Vanadyl glycolate

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10.1016/j.solidstatesciences.2009.03.023

Cite this

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title = "Spin dimer and mapping analyses of the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O)",

abstract = "The spin exchange interactions of VO(CH3CO2)2 and VO(OCH2CH2O) were investigated by performing spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. In agreement with experiment, both analyses show that the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O) are best described by uniform antiferromagnetic one-dimensional chain and isolated antiferromagnetic dimer models, respectively. Our study shows that the nearest-neighbor spin exchange in the one-dimensional chains of VO5 square pyramids in VO(CH3CO2)2 is mediated by the C 2pπ orbital of the carboxylate group, and that the cis spin dimers of VO(OCH2CH2O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH2CH2O).",

keywords = "DFT calculations, Spin dimer analysis, Spin exchange interaction, Vanadyl acetate, Vanadyl glycolate",

author = "Koo, \{Hyun Joo\} and Whangbo, \{Myung Hwan\}",

note = "Funding Information: The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U.S. Department of Energy, under Grant DE-FG02-86ER45259. ",

year = "2010",

month = may,

doi = "10.1016/j.solidstatesciences.2009.03.023",

language = "English",

volume = "12",

pages = "685--690",

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AU - Koo, Hyun Joo

AU - Whangbo, Myung Hwan

N1 - Funding Information: The work at Kyung Hee University was supported by the Korean Research Foundation Grant KRF-2007-C00028 funded by the Korean Government (MOEHRD, Basic Research Promotion Fund), and at North Carolina State University by the Office of Basic Energy Sciences, Division of Materials Sciences, U.S. Department of Energy, under Grant DE-FG02-86ER45259.

PY - 2010/5

Y1 - 2010/5

N2 - The spin exchange interactions of VO(CH3CO2)2 and VO(OCH2CH2O) were investigated by performing spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. In agreement with experiment, both analyses show that the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O) are best described by uniform antiferromagnetic one-dimensional chain and isolated antiferromagnetic dimer models, respectively. Our study shows that the nearest-neighbor spin exchange in the one-dimensional chains of VO5 square pyramids in VO(CH3CO2)2 is mediated by the C 2pπ orbital of the carboxylate group, and that the cis spin dimers of VO(OCH2CH2O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH2CH2O).

AB - The spin exchange interactions of VO(CH3CO2)2 and VO(OCH2CH2O) were investigated by performing spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. In agreement with experiment, both analyses show that the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O) are best described by uniform antiferromagnetic one-dimensional chain and isolated antiferromagnetic dimer models, respectively. Our study shows that the nearest-neighbor spin exchange in the one-dimensional chains of VO5 square pyramids in VO(CH3CO2)2 is mediated by the C 2pπ orbital of the carboxylate group, and that the cis spin dimers of VO(OCH2CH2O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH2CH2O).

KW - DFT calculations

KW - Spin dimer analysis

KW - Spin exchange interaction

KW - Vanadyl acetate

KW - Vanadyl glycolate

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DO - 10.1016/j.solidstatesciences.2009.03.023

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