Exploring wide gap semiconductor characteristics in \(\alpha \)-pinene crystals: insights from density functional theory

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2024-11-30 DOI:10.1007/s00894-024-06205-7

T. A. Santos, R. B. Marques, A. M. Silva, E. P. S. Martins, L. A. Ribeiro Júnior, M. L. Pereira Júnior, A. Macedo-Filho

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引用次数: 0

Abstract

Context

\(\alpha \)-Pinene, a bicyclic monoterpene found extensively in the essential oils of conifers, has shown potential in pharmacological applications. This study theoretically investigates the structural and electronic properties of the (1S)-\((-)\)-\(\alpha \)-pinene crystal, focusing on its potential for nanoelectronic applications due to the observed wide band gap. Structural analysis revealed that the crystal’s unit cell contains 104 atoms with orthorhombic symmetry, and its lattice parameters show excellent agreement with experimental data. Electronic analysis indicated an indirect band gap of 3.58 eV for LDA-PZ and 4.32 eV for GGA-PBE, suggesting that (1S)-\((-)\)-\(\alpha \)-pinene behaves as a wide band-gap semiconductor. The electronic structure is primarily influenced by contributions from the \(p_y\) orbitals of Carbon atoms and the s orbital of Hydrogen atoms, highlighting potential sites for chemical interaction.

Methods

DFT calculations were performed using the Quantum Espresso software. They employed both the local density approximation (LDA-PZ) and the generalized gradient approximation (GGA-PBE), parameterized by the Perdew-Burke-Ernzerhof exchange-correlation functional. Norm-conserving pseudopotentials were applied to represent the core electrons accurately.

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.