Santos T A, Marques R B, Silva A M, Martins E P S, Júnior L A Ribeiro, Júnior M L Pereira, Macedo-Filho A
PPGQ-GERATEC, State University of Piauí, 64002-150, Teresina, PI, Brazil.
Biotechnology and Biodiversity Research Center, State University of Piauí, 64260-000, Teresina, PI, Brazil.
J Mol Model. 2024 Nov 30;30(12):423. doi: 10.1007/s00894-024-06205-7.
-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)- - -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)- - -pinene behaves as a wide band-gap semiconductor. The electronic structure is primarily influenced by contributions from the orbitals of Carbon atoms and the s orbital of Hydrogen atoms, highlighting potential sites for chemical interaction.
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.
蒎烯是一种广泛存在于针叶树精油中的双环单萜，在药理学应用中显示出潜力。本研究从理论上研究了（1S）- - -蒎烯晶体的结构和电子性质，由于观察到其具有宽带隙，重点关注其在纳米电子应用方面的潜力。结构分析表明，该晶体的晶胞包含104个具有正交对称性的原子，其晶格参数与实验数据吻合良好。电子分析表明，LDA-PZ的间接带隙为3.58 eV，GGA-PBE的间接带隙为4.32 eV，这表明（1S）- - -蒎烯表现为宽带隙半导体。电子结构主要受碳原子的 轨道和氢原子的s轨道贡献的影响，突出了化学相互作用的潜在位点。
使用Quantum Espresso软件进行密度泛函理论（DFT）计算。他们采用了由Perdew-Burke-Ernzerhof交换关联泛函参数化的局域密度近似（LDA-PZ）和广义梯度近似（GGA-PBE）。应用守恒规范赝势来准确表示核心电子。
