Tunable Cr4+ Molecular Color Centers
Abstract
The inherent atomistic precision of synthetic chemistry enables bottom-up structural control over quantum bits, or qubits, for quantum technologies. Tuning paramagnetic molecular qubits that feature optical-spin initialization and readout is a crucial step toward designing bespoke qubits for applications in quantum sensing, networking, and computing. In this work, we demonstrate that the electronic structure that enables optical-spin initialization and readout for S = 1, Cr(aryl)4, where aryl = 2,4-dimethylphenyl (1), o-tolyl (2), and 2,3-dimethylphenyl (3), is readily translated into Cr(alkyl)4 compounds, where alkyl = 2,2,2-triphenylethyl (4), (trimethylsilyl)methyl (5), and cyclohexyl (6). The small ground state zero field splitting values (<5 GHz) for 1–6 allowed for coherent spin manipulation at X-band microwave frequency, enabling temperature-, concentration-, and orientation-dependent investigations of the spin dynamics. Electronic absorption and emission spectroscopy confirmed the desired electronic structures for 4–6, which exhibit photoluminescence from 897 to 923 nm, while theoretical calculations elucidated the varied bonding interactions of the aryl and alkyl Cr4+ compounds. The combined experimental and theoretical comparison of Cr(aryl)4 and Cr(alkyl)4 systems illustrates the impact of the ligand field on both the ground state spin structure and excited state manifold, laying the groundwork for the design of structurally precise optically addressable molecular qubits.
- Authors:
-
[1];
[2];
[3];
[2];
[2];
[3];
[5];
[6];
[1]
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Northwestern Univ., Evanston, IL (United States)
- Columbia Univ., New York, NY (United States)
- Univ. of Chicago, IL (United States)
- Northwestern Univ., Evanston, IL (United States)
- Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Columbia Univ., New York, NY (United States); Flatiron Institute, New York, NY (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)
- OSTI Identifier:
- 1840978
- Grant/Contract Number:
- AC02-06CH11357; N00014-17-1-3026; CHE-1848369; OAC-1547580; DGE-11842165; ECCS-2025633; 1726244; NSF-1531940
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 143; Journal Issue: 50; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Group theory; Quantum mechanics; Electronic structure; Ligands; Excited states
Citation Formats
Laorenza, Daniel W., Kairalapova, Arailym, Bayliss, Sam L., Goldzak, Tamar, Greene, Samuel M., Weiss, Leah R., Deb, Pratiti, Mintun, Peter J., Collins, Kelsey A., Awschalom, David D., Berkelbach, Timothy C., and Freedman, Danna E. Tunable Cr4+ Molecular Color Centers. United States: N. p., 2021.
Web. doi:10.1021/jacs.1c10145.
Laorenza, Daniel W., Kairalapova, Arailym, Bayliss, Sam L., Goldzak, Tamar, Greene, Samuel M., Weiss, Leah R., Deb, Pratiti, Mintun, Peter J., Collins, Kelsey A., Awschalom, David D., Berkelbach, Timothy C., & Freedman, Danna E. Tunable Cr4+ Molecular Color Centers. United States. https://doi.org/10.1021/jacs.1c10145
Laorenza, Daniel W., Kairalapova, Arailym, Bayliss, Sam L., Goldzak, Tamar, Greene, Samuel M., Weiss, Leah R., Deb, Pratiti, Mintun, Peter J., Collins, Kelsey A., Awschalom, David D., Berkelbach, Timothy C., and Freedman, Danna E. Wed .
"Tunable Cr4+ Molecular Color Centers". United States. https://doi.org/10.1021/jacs.1c10145. https://www.osti.gov/servlets/purl/1840978.
@article{osti_1840978,
title = {Tunable Cr4+ Molecular Color Centers},
author = {Laorenza, Daniel W. and Kairalapova, Arailym and Bayliss, Sam L. and Goldzak, Tamar and Greene, Samuel M. and Weiss, Leah R. and Deb, Pratiti and Mintun, Peter J. and Collins, Kelsey A. and Awschalom, David D. and Berkelbach, Timothy C. and Freedman, Danna E.},
abstractNote = {The inherent atomistic precision of synthetic chemistry enables bottom-up structural control over quantum bits, or qubits, for quantum technologies. Tuning paramagnetic molecular qubits that feature optical-spin initialization and readout is a crucial step toward designing bespoke qubits for applications in quantum sensing, networking, and computing. In this work, we demonstrate that the electronic structure that enables optical-spin initialization and readout for S = 1, Cr(aryl)4, where aryl = 2,4-dimethylphenyl (1), o-tolyl (2), and 2,3-dimethylphenyl (3), is readily translated into Cr(alkyl)4 compounds, where alkyl = 2,2,2-triphenylethyl (4), (trimethylsilyl)methyl (5), and cyclohexyl (6). The small ground state zero field splitting values (<5 GHz) for 1–6 allowed for coherent spin manipulation at X-band microwave frequency, enabling temperature-, concentration-, and orientation-dependent investigations of the spin dynamics. Electronic absorption and emission spectroscopy confirmed the desired electronic structures for 4–6, which exhibit photoluminescence from 897 to 923 nm, while theoretical calculations elucidated the varied bonding interactions of the aryl and alkyl Cr4+ compounds. The combined experimental and theoretical comparison of Cr(aryl)4 and Cr(alkyl)4 systems illustrates the impact of the ligand field on both the ground state spin structure and excited state manifold, laying the groundwork for the design of structurally precise optically addressable molecular qubits.},
doi = {10.1021/jacs.1c10145},
journal = {Journal of the American Chemical Society},
number = 50,
volume = 143,
place = {United States},
year = {Wed Nov 24 00:00:00 EST 2021},
month = {Wed Nov 24 00:00:00 EST 2021}
}
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