Department of Chemistry, Heze University Yuncheng campus, Heze, 274700, Shandong, China.
College of Science, Indian Institute of Science, Bangalore, Karnataka, India.
J Mol Model. 2020 Sep 22;26(10):276. doi: 10.1007/s00894-020-04545-8.
The tendency of edifenphos (EDF) species toward boron carbide nanotube (BCNT) was investigated through density functional theory (DFT) calculations with perfect and defected forms. It was found that perfect BCNT tube is not capable to adsorb the EDF molecules appropriately. Introducing defects in BCNT lattice resulted in a noticeable enhancement of interaction with EDF providing the adsorption energy of - 25.66 kcal/mol. It was predicted that the conductivity of complex formed of single vacancy BCNT tube, SV-BCNT, and EDF complexes is enhanced by 91.37 times compared with BCNT tube with no defects. As the solvent dielectric constant increases, a significant change in adsorption energy was reported while slighter variation was observed at dielectric constant values lower than 15. Similar to electric conductivity, the magnetic properties of BCNT are remarkably enhanced after single vacancy defect and EDF adsorption leads to a highly significant change in magnetic property compared with perfect BCNT. Graphical abstract.
通过密度泛函理论（DFT）计算研究了 edifenphos（EDF）物种向碳化硼纳米管（BCNT）的倾向，包括完美和有缺陷的形式。结果表明，完美的 BCNT 管不能适当地吸附 EDF 分子。在 BCNT 晶格中引入缺陷导致与 EDF 的相互作用显著增强，提供了-25.66 kcal/mol 的吸附能。预测由单空位 BCNT 管、SV-BCNT 和 EDF 配合物组成的复合物的电导率与无缺陷的 BCNT 管相比增强了 91.37 倍。随着溶剂介电常数的增加，报道了吸附能的显著变化，而在介电常数低于 15 时观察到稍小的变化。与电导率相似，BCNT 的磁性质在单空位缺陷后得到显著增强，并且 EDF 吸附导致与完美 BCNT 相比磁性质发生了高度显著的变化。
