On the structural, electronic, and optical properties of L-histidine crystal: a DFT study

Resumo

Context The monoclinic L-histidine crystal is critical for protein structure and function and is also found in the myelin of brain nerve cells. This study numerically examines its structural, electronic, and optical properties. Our findings indicate that the L-histidine crystal has an insulating band gap of approximately 4.38 eV. Additionally, electron and hole effective masses range between 3.92m 0 –15.33m 0 and 4.16m 0 –7.53m 0 , respectively. Furthermore, our investigation suggests that the L-histidine crystal is an excellent UV collector due to its strong optical absorption activity for photon energies exceeding 3.5 eV. Methods To investigate the structural, electronic, and optical properties of L-histidine crystals, we used the Biovia Materials Studio software to conduct Density Functional Theory (DFT) simulations as implemented in the CASTEP code. Our DFT calculations were performed using the generalized gradient approximation (GGA) as parameterized by the Perdew-BurkeErnzerhof (PBE) exchange-correlation functional, with an additional dispersion energy correction (PBE + TS) based on the model proposed by Tkatchenko and Scheffler to describe van der Waals interactions. Additionally, we employed the norm-conserving pseudopotential to treat core electrons.

JOURNAL OF MOLECULAR MODELING (ONLINE), 2023 · Fator de impacto 2,9.

DOI 10.1007/s00894-023-05580-x