Arabieh Masoud, Zahedi Mansour
Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran.
Faculty of Chemistry Science and Oil, Shahid Beheshti University G.C, Tehran, Iran.
J Mol Model. 2021 Jan 26;27(2):50. doi: 10.1007/s00894-021-04684-6.
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene (B) were investigated. The results show the highest change in electronic structure of doped-B systems belongs to Al-B structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped B are compared to pristine and discussed. The capability of pristine and modified B in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-B and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and B systems leading to suggesting Al-B as proper candidate for HF removal applications.
利用密度泛函理论，研究了P、Al和Ga原子掺杂对硼烯（B）电子结构的影响。结果表明，掺杂硼烯体系中电子结构变化最大的是Al-B结构，其中体系的能隙能量降低了17.92%。将掺杂硼烯的态密度图和吸收光谱与原始硼烯进行了比较并讨论。评估了原始硼烯和改性硼烯在检测/吸附HF分子领域的能力。HF在原始硼烯、Al-、Ga-和P-硼烯上吸附的吸附能计算值分别为0.13、0.63、0.24和0.16 eV，相关的态密度图表明，这些体系不是检测/吸附应用的优质主体材料。研究发现，外部电场可以增强HF与硼烯体系之间的相互作用，这表明Al-硼烯是HF去除应用的合适候选材料。
