# Br-Mediated Spin-State Control in Nickelocene and Cobaltocene

https://mdr.nims.go.jp/datasets/ce56c76d-373c-48b2-b8c0-9fab8f1281d9

## File

- [20260130 Donglin-Kawai br-mediated-spin-state-control-in-nickelocene-and-cobaltocene.pdf](https://mdr.nims.go.jp/filesets/c0b08236-4ab3-45e0-8566-1efac3c48cd9/download) ([Detail](https://mdr.nims.go.jp/filesets/c0b08236-4ab3-45e0-8566-1efac3c48cd9.md))
- [ja5c17873_si_001.pdf](https://mdr.nims.go.jp/filesets/07460c7e-0b63-4696-8fef-51e85d192a62/download) ([Detail](https://mdr.nims.go.jp/filesets/07460c7e-0b63-4696-8fef-51e85d192a62.md))

## Id

ce56c76d-373c-48b2-b8c0-9fab8f1281d9

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-02-04T07:36:13.862152Z

## Updated at

2026-02-07T23:30:04.417641Z

## Published at

2026-02-07T08:34:53.710926Z

## Doi



## First published url

https://doi.org/10.1021/jacs.5c17873

## Date published

2026-01-28

## Recorded date published

2026-1-28

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Br-Mediated Spin-State Control in Nickelocene and Cobaltocene
  title_type: original
  lang: en

## Description

- description: Single-molecule magnets represent promising materials due to their
    stable magnetic states and long relaxation times. Precise engineering of their
    quantum properties is of importance to realize advanced electronic devices, such
    as high-density data storage, quantum computing, and spintronics. Here, we investigate
    the spin state of nickelocene (NiCp2) and cobaltocene (CoCp2) molecules manipulated
    by Br atoms. With a combination of scanning tunneling microscopy and density functional
    theory calculations, we reveal that the high electronegativity of Br atoms significantly
    changes the magnetic properties of both NiCp2 and CoCp2. For NiCp2, the spin-state
    transition from its intrinsic S = 1 to S = 1/2 occurs when the Br atoms underlying
    the molecule consist of more than five atoms. The spin state is further shifted
    to S = 0 by approaching a Br-terminated tip toward the molecule. In contrast,
    a strong hybridization between CoCp2 and Br atoms leads to a complete quenching
    of its spin moment. This strategy for tuning molecular spin states provides a
    promising route toward the scalable design of molecular spintronic devices.
  description_type: abstract
  lang: und

## Creator

- name: Donglin Li
  role: author
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials
- name: Nan Cao
  role: author
  organization: Aalto University
- name: Adam S. Foster
  role: author
  orcid: https://orcid.org/0000-0001-5371-5905
  organization: Aalto University
- name: Shigeki Kawai
  role: author
  orcid: https://orcid.org/0000-0003-2128-0120
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: Nickelocene
  schema: not_defined
- subject: Cobaltocene
  schema: not_defined
- subject: scanning tunneling microscopy
  schema: not_defined
- subject: Single-molecule magnets
  schema: not_defined
- subject: Spin-state transition
  schema: not_defined
- subject: density functional theory calculation
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the American Chemical Society
  issn: '00027863'
  volume: '148'
  issue: '3'
  start_page: 3356
  end_page: 3364

## Conference



## Related item



## Funding

- identifier: 24K21721
  funder_name: Japan Society for the Promotion of Science
- identifier: 25H00422
  funder_name: Japan Society for the Promotion of Science
- identifier: '346824'
  funder_name: Academy of Finland
- identifier: '371709'
  funder_name: Academy of Finland
- identifier: '101207195'
  funder_name: the European Union's Horizon Europe research and innovation programme
    under the Marie Sklodowska-Curie grant agreement
- identifier: 24KF0269
  funder_name: Japan Society for the Promotion of Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: c0b08236-4ab3-45e0-8566-1efac3c48cd9
  filename: 20260130 Donglin-Kawai br-mediated-spin-state-control-in-nickelocene-and-cobaltocene.pdf
  content_type: application/pdf
  size: 5867847
  md5: b44bec5e564f5c3d19c4002e1ab5cc31
- id: 07460c7e-0b63-4696-8fef-51e85d192a62
  filename: ja5c17873_si_001.pdf
  content_type: application/pdf
  size: 1712890
  md5: d81e2669d6ca718248f559332312d009

## Thumbnail

fileset_id: c0b08236-4ab3-45e0-8566-1efac3c48cd9
filename: 20260130 Donglin-Kawai br-mediated-spin-state-control-in-nickelocene-and-cobaltocene.pdf