Auxiliary Rather Than Dominant. The Role of Direct Dy–S Coordination in Single-Molecule Magnet Unveiled via ab initio Study

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(27), P. 5285 - 5297

Published: July 1, 2024

The role of Dy-S coordination in a single-molecule magnet (SMM) is investigated via an

Language: Английский

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Can Molecular Quantum Computing Bridge Quantum Biology and Cognitive Science?

Intelligent Computing, Journal Year: 2024, Volume and Issue: 3

Published: Jan. 1, 2024

Recently, quantum biology and molecular computation have attracted substantial attention. Quantum applies mechanics to biological systems at the scale. Molecular computing explores degrees of freedom molecules that can be used produce coherence, such as charge, orbital, opto-spin (interplay between optical excitation spin), vibration, rotation, process information. Cognitive science focuses on understanding how learning processes are realized, particularly within human brain. The most common topic among these three is computational process, which exploit different levels representation, either classical or quantum. Here, we review progress in biology, computing, theory cognitive science. Based our critical analysis review, highlight could an important bridging research area a deeper neuronal cells Thus, areas core world emerges from intelligence. To answer questions, may gain insight by studying underlie systems, photosynthesis enzyme catalysis. An unprecedented opportunity for perform functionalities similar those In this manner, not only expand boundaries but also better processes.

Language: Английский

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A Machine Learning Approach to Decipher the Origin of Magnetic Anisotropy in Three-Coordinate Cobalt Single-Ion Magnets

Published: Feb. 29, 2024

Single Molecule Magnets (SMMs) emulate permanent magnets and are highly regarded for their role in compact information storage molecular spintronics. Their behavior is primarily governed by magnetic anisotropy, expressed through parameters like the axial zero-field splitting (D) orientation of anisotropy (gx, gy, gz) mononuclear transition metal complexes. Low-coordinate complexes stand out substantial higher blocking temperatures. However, understanding intricate interplay between these poses a significant challenge, often beyond traditional magneto-structural correlations. Hence, machine learning (ML) tools have been embraced to address complexities. By employing an ML model based on Co-ligand bond length angle relative pseudo-C3 axis, this study effectively rationalizes variations D values, g-factors, rhombic crucial determining properties. Leveraging dataset 627 molecules, research explores ML's potential predicting three-coordinate Co(II) complexes, achieving minimal mean absolute error (MAE) approximately 17 cm⁻¹ high accuracy levels exceeding 95% classification tasks. These insights offer valuable guidance development innovative single-ion magnets.

Language: Английский

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Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets

Physical review. B./Physical review. B, Journal Year: 2024, Volume and Issue: 109(21)

Published: June 4, 2024

Frustrated triangular molecular magnets (MMs) with antiferromagnetic ground states (GSs) are an important class of magnetic systems potential applications in quantum information processing. The twofold degenerate GS these molecules, characterized by spin chirality, can be utilized to encode qubits for computing. Furthermore, because the lack inversion symmetry electric field couples directly opposite allowing a very efficient and fast control qubits. In this paper we present theoretical method calculate spin-electric coupling MMs effective local spins $s$ larger than 1/2, which is amenable first-principles implementation based on density functional theory (DFT). contrast where net magnetization at atoms ${\ensuremath{\mu}}_{\mathrm{B}}/2$ (${\ensuremath{\mu}}_{\mathrm{B}}$ Bohr magneton), DFT treatment frustrated magnetizations requires fully noncollinear approach, have implemented nrlmol code. As example, used methods evaluate $s=5/2\phantom{\rule{4pt}{0ex}}{{\mathrm{Fe}}_{3}}$ MM, effect has been observed experimentally first time quite recently. Our computational will help elucidate further guide ongoing experimental work spintronics.

Language: Английский

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Study of the magnetic properties of a core/shell cylindrical structure with RKKY interaction using the Monte Carlo method

Physics Letters A, Journal Year: 2024, Volume and Issue: 521, P. 129741 - 129741

Published: July 26, 2024

Language: Английский

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