Cabrera-Tinoco Hugo, Moreira Augusto C L, Valencia-Bedregal Renato, Borja-Castro Luis, Perez-Carreño Adela, Lalupu-García Aldo, Mendoza-Alejo Carlos, Barnes Crispin H W, Seo Ji Won, De Los Santos Valladares Luis
Facultad de Ingenierías, Universidad Continental, Lima 15311, Peru.
Núcleo Interdisciplinar em Ciências Exatas e da Natureza (NICEN), Universidade Federal de Pernambuco, 55014-900 Caruaru, Pernambuco , Brazil.
ACS Omega. 2024 Aug 6;9(33):35323-35331. doi: 10.1021/acsomega.4c00457. eCollection 2024 Aug 20.
The calculation of the electrical charge transport properties of alkanes with ( = 4-11) was performed to understand the odd-even effect on its current-voltage response. The extended molecule and broadband limit models were used to describe the molecular junction and covalent coupling with the electrodes. It was shown that among the participating molecular orbitals, HOMO and HOMO-1 are the ones with the most charge transport contribution. Moreover, the odd-even effect is caused by the alternation of the eigenvalues of some frontier orbitals as a function of the number of carbons, especially the HOMO that dominates the electrical transport. It could also be noted that when the current is analyzed outside the resonance, the relationship with the number of carbons exponentially decays, confirming the reports in the literature. To the best of our knowledge, a first principle study of the odd-even effect in symmetric systems composed by linear saturated carbon chains covalently coupled to electrodes has not been reported yet.
为了理解烷烃（(n = 4 - 11)）的电荷传输特性对其电流 - 电压响应的奇偶效应，进行了相关计算。采用扩展分子模型和宽带极限模型来描述分子结以及与电极的共价耦合。结果表明，在参与的分子轨道中，最高占据分子轨道（HOMO）和次高占据分子轨道（HOMO - 1）对电荷传输的贡献最大。此外，奇偶效应是由一些前沿轨道的本征值随碳原子数的变化而交替引起的，特别是主导电传输的HOMO。还可以注意到，当在共振之外分析电流时，与碳原子数的关系呈指数衰减，这证实了文献中的报道。据我们所知，尚未有关于由线性饱和碳链与电极共价耦合组成的对称系统中奇偶效应的第一性原理研究报道。
