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DFT-based insight into the structural, optoelectronic, and elastic properties of an (HCNO)12 elastin fragment
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DOI：10.1016/j.comptc.2026.115860.png)
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Abstract
En 中文
• First-principles DFT calculations were employed to investigate the structural, optoelectronic, and elastic properties of a monoclinic (HCNO)12 polypeptide fragment representative of tropoelastin. • The PBEsol functional provided balanced structural parameters and revealed an indirect wide bandgap (Eg = 4.749 eV), confirming the insulating nature of the system. • Optical analysis demonstrated strong and anisotropic deep-UV absorption (6–25 eV), associated with CO and –CONH– functional groups. • Elastic tensor calculations satisfied the Born–Huang stability criteria and revealed pronounced mechanical anisotropy, including directional auxetic behavior. • The results validate DFT as a robust approach for modeling bio-inspired molecular systems and support the design of biomimetic and tissue-engineering materials.
Keywords:
DFT calculations
optoelectronic properties
elastic tensor
tropoelastin
biomimetic materials
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