2024 IRG-2: Understanding the Microscopic Mechanisms Associated with Conductivity in Biological System from First-Principles
To design improved conductive and bio-compatible nanowires,
we aim to understand their electronic structure and electron transfer mechanism, focusing on structure-property relationships. Over the last year, these calculations:
•Elucidated the relationship between physical and electronic structure in the ACC dimer by combining DFT and machine learning (Fig 1a).1 Such a systematic understanding of structure-property relationship is necessary for the design of new supramolecule systems with improved electronic properties.
•Developed an approach for extracting relevant parameters for conductivity from first-principles DFT, enabling a large-scale investigation of the role of inter-molecular structure on conductivity withing OmcS, a naturally occurring cytochromic polymer(Fig. 1b)2
•Applied our recently developed model to three sets of synthesized cytrochromic polymers to understand how naturally occurring orientations along the wire impact conductivity.3
•Characterized the chirality and electronic structure of Ag-intercalated DNA wires as promising conducting biomaterials.
- Mastracco*, Mohanam*, Nagaro, Oh, Cui, Copp, Sharifzadeh, in prep.
- Mohanam, Umeda, Song, Tobias, Hochbaum, Wu, Sharifzadeh, under review in PNAS.
- Mohanam, Umeda, Follmer, Hochbaum, Wu, Sharifzadeh, in prep.
- Nagaro, Mohanam, Bethur, Copp, Sharifzadeh, in prep.
Figure 1: a) Machine learning analysis of the important atoms determining number of states accessible for hole conductivity in ACC dimer. b) First-principles informed conductivity modeling within heme-containing supramolecular materials, indicating thermal vibrations significantly impact conductivity.
L.N. Mohanam, G. Nagaro, S. Sharifzadeh (Boston University)
R. Umeda, P. Mastracco, Y. Song, D. Tobias, S. Copp, A. Hochbaum, R. Wu (UC Irvine)