Azam Mohd Asyadi, Alias Farizul Muiz, Tack Liew Weng, Seman Raja Noor Amalina Raja, Taib Mohamad Fariz Mohamad
Carbon Research Technology Research Group, Advanced Manufacturing Centre, Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka, Hang Tuah Jaya, 76100 Durian Tunggal, Melaka, Malaysia.
Carbon Research Technology Research Group, Advanced Manufacturing Centre, Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka, Hang Tuah Jaya, 76100 Durian Tunggal, Melaka, Malaysia.
J Mol Graph Model. 2017 Aug;75:85-93. doi: 10.1016/j.jmgm.2017.05.003. Epub 2017 May 5.
Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O, CO, and CHOH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs. The results demonstrate that the adsorption of O, CO and CHOH gas molecules on pristine, Si-doped and B-doped SWCNTs are either physisorption or chemisorption. Moreover, the electronic properties indicating SWCNT shows significant improvement toward gas adsorption which provides the impact of selecting the best gas sensor materials towards detecting gas molecule. Therefore, these pristine, Si-, and B-doped SWCNTs can be considered to be very good potential candidates for sensing application.
碳纳米管（CNTs）因其具有迷人的特性而受到广泛关注，可用于包括电子、传感、能量存储和转换在内的各种应用。为了研究未掺杂和掺杂的碳纳米管纳米结构的结构、电子和光学性质，进行了密度泛函理论（DFT）下的第一性原理计算。选择了O、CO和CHOH作为气体分子，基于锯齿形（8,0）单壁碳纳米管（SWCNTs）研究其吸附特性。结果表明，O、CO和CHOH气体分子在原始的、硅掺杂和硼掺杂的单壁碳纳米管上的吸附要么是物理吸附，要么是化学吸附。此外，表明单壁碳纳米管的电子性质对气体吸附有显著改善，这为选择最佳气体传感器材料来检测气体分子提供了影响。因此，这些原始的、硅掺杂和硼掺杂的单壁碳纳米管可被认为是传感应用的非常好的潜在候选材料。
