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Structural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering.

ABSTRACT: The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo6S3I6. To facilitate further development of Mo6S3I6 nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo6S3I6 nanowires based on density functional theory. We explored various combinations of atomic structures by changing the positions of sulfur and iodine atoms linked to the two Mo6 octahedra in the Mo6S3I6 unit cell. We found two stable local energy minima structures characterized by elongation of the wire length, and therefore propose 28 possible atomic configurations. We calculated band structures of the newly proposed atomic models and found three structures that behaved as conductors. According to our compositional ordering structural analysis, we concluded that (i) periodic distortion of the bond lengths influences the behavior of the electrons in the system, (ii) the role of sulfur atoms in the bridging plane is important for intramolecular charge transport due to delocalized charge differences, and (iii) the electronic band gap energy is proportional to the integrated Mo-S bonding orbital energy.

SUBMITTER: Chung YK

PROVIDER: S-EPMC6362008 | biostudies-other | 2019 Feb

REPOSITORIES: biostudies-other

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Structural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering.

Chung You Kyoung YK Lee Weon-Gyu WG Chae Sudong S Choi Jae-Young JY Huh Joonsuk J

Scientific reports 20190204 1

The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo6S3I6. To facilitate further development of Mo6S3I6 nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo6</ ...[more]

PMID: 30718721

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Project description:ObjectivePropose a theoretical framework for retinal biomarkers of Alzheimer's disease (AD).BackgroundThe retina and brain share important biological features that are relevant to AD. Developing retinal biomarkers of AD is a strategic priority but as yet none have been validated for clinical use. Part of the reason may be that fundamental inferential assumptions have been overlooked. Failing to recognize these assumptions will disadvantage biomarker discovery and validation, but incorporating them into analyses could facilitate translation.New theoryThe biological assumption that a disease causes analogous effects in the brain and retina can be expressed within a Bayesian network. This allows inferences about abstract theory and individual events, and provides an opportunity to falsify the foundational hypothesis of retina-brain analogy. Graphical representation of the relationships between variables simplifies comparison between studies and facilitates judgements about whether key assumptions are valid given the current state of knowledge.Major challengesThe framework provides a visual approach to retinal biomarkers and may help to rationalize analysis of future studies. It suggests possible reasons for inconsistent results in existing literature on AD biomarkers.Linkage to other theoriesThe framework can be modified to describe alternative theories of retinal biomarker biology, such as retrograde degeneration resulting from brain disease, and can incorporate confounding factors such as co-existent glaucoma or macular degeneration. Parallels with analogue confirmation theory and surrogate marker validation suggest strengths and weaknesses of the framework that can be anticipated when developing analysis plans.HighlightsRetinal biomarkers hold great promise for Alzheimer's disease (AD), but none are currently used clinically.Assumptions about the cause of retinal and brain changes are often overlooked, and this may disadvantage biomarker discovery and validation.We present a new approach to retinal biomarkers that describes cause and effect graphically in a Bayesian network.We show how this allows a more complete assessment of how well a biomarker might reflect the brain, and how data from right and left eyes can be used to rule out poor biomarker candidates.

Dataset Information

Structural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering.

Publications

Structural and electronic properties of Mo<sub>6</sub>S<sub>3</sub>I<sub>6</sub> nanowires by newly proposed theoretical compositional ordering.

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