Small Systems Laboratory, Department of Mechanical Engineering, Worcester Polytechnic Institute, Worcester, MA, 01609, United States.
Department of Mechanical Engineering, Boston University, Boston, MA, 02215, United States.
J Mol Graph Model. 2022 Jul;114:108208. doi: 10.1016/j.jmgm.2022.108208. Epub 2022 Apr 30.
Regarding the serious threat of liver cancer owing to the concealment and hard detection of liver tumors at an early stage, primary diagnosis becomes quite crucial to guarantee human health. So, in this work platinum-decorated single-walled carbon nanotubes (SWCNTs) were proposed as superior nanodevice for the detection of 1-Octen-3-ol (octenol), decane, and hexanal as liver cancer biomarkers in the exhaled breath of the patients. Herein, density functional theory (DFT) calculations have been utilized to scrutinize the structural and electronic properties of pristine and Pt-decorated SWCNTs. Obtained results showed that the gas molecules were weakly physisorbed on the pristine SWCNT with negligible charge transfer and large interaction distances. Contrariwise, after the decoration of the SWCNT with Pt metal atom, significant charges are transferred, and energy adsorption increased. The results disclosed that the energy adsorption has been enhanced, for example, energy adsorption increased two times for decane and hexanal molecules (-1.06, and -1.07 eV) upon adsorption on Pt-decorated SWCNT. Moreover, substantial charges with amount of 0.238, 0.245, and 0.223 e were transferred from octenol, decane, and hexanal to the surface, respectively. So, investigations revealed that these compounds are strongly chemisorbed on Pt-SWCNT with small interaction distances and along with the short recovery time of 1.7, 83.4, and 123 s at room temperature toward octenol, decane, and hexanal, respectively which make it a compelling nanodevice. Considering the findings, Pt-SWCNT is an excellent substrate for the sense of liver cancer biomarkers with desired recovery time and the results demonstrate its feasibility for potential application in the near future in the field of liver cancer diagnosis.
鉴于肝癌早期肿瘤隐匿且难以检测，严重威胁人类健康，因此原发性诊断对于保证人类健康至关重要。在这项工作中，我们提出了负载铂的单壁碳纳米管（SWCNT）作为检测患者呼气中 1-辛烯-3-醇（辛醇）、癸烷和己醛等肝癌生物标志物的优异纳米器件。本文利用密度泛函理论（DFT）计算研究了原始和 Pt 修饰的 SWCNT 的结构和电子性质。结果表明，这些气体分子在原始 SWCNT 上发生弱物理吸附，几乎没有电荷转移和较大的相互作用距离。相反，SWCNT 负载 Pt 金属原子后，发生显著的电荷转移，能量吸附增加。结果表明，能量吸附得到了增强，例如，癸烷和己醛分子在 Pt 修饰的 SWCNT 上的吸附能增加了两倍（-1.06 和-1.07 eV）。此外，辛醇、癸烷和己醛分别有 0.238、0.245 和 0.223 个电荷从这些化合物转移到表面。因此，研究表明这些化合物在 Pt-SWCNT 上强烈化学吸附，具有较小的相互作用距离和较短的恢复时间，室温下分别为 1.7、83.4 和 123 s，这使其成为一种有前途的纳米器件。考虑到这些发现，Pt-SWCNT 是一种用于检测肝癌生物标志物的优异基底，具有理想的恢复时间，结果表明其在不久的将来在肝癌诊断领域具有潜在的应用前景。
