Scholarlink

<p>Adsorption of four canonical, two methylated, and one mutated nucleobases have been studied on single-layer blue phosphorene (SL-BlueP), including van der Waals interactions within density functional theory. Our calculations for electronic charge transfer demonstrate that all the considered bases undergo physisorption on SL-BlueP with a charge transfer within the range of -0.004 to + 0.024 |<i>e</i>|. The work function of SL-BlueP decreases by 0.08, 0.10, and 0.19 upon adsorption of adenine, cytosine, and guanine, respectively, and its bandgap can be shrunk by as much as 36%. Interestingly, the current–voltage (I-V) curves show characteristic responses depending on the type of nucleobases. Furthermore, the adsorption of nucleobase molecules on SL-BlueP gives rise to distinct energy loss spectra. The obtained distinguishable features may be used for ultraselective detection of DNA nucleobases.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Monolayer blue phosphorene's potential for nucleobase detection: a computational study

  • 期刊论文

  • 发表日期：

    2025年1月10日

查看全文
  • Fatemeh Safari,
  • Mahdi Moradinasab,
  • Seyed-Mohammad Tabatabaei

摘要

Adsorption of four canonical, two methylated, and one mutated nucleobases have been studied on single-layer blue phosphorene (SL-BlueP), including van der Waals interactions within density functional theory. Our calculations for electronic charge transfer demonstrate that all the considered bases undergo physisorption on SL-BlueP with a charge transfer within the range of -0.004 to + 0.024 |e|. The work function of SL-BlueP decreases by 0.08, 0.10, and 0.19 upon adsorption of adenine, cytosine, and guanine, respectively, and its bandgap can be shrunk by as much as 36%. Interestingly, the current–voltage (I-V) curves show characteristic responses depending on the type of nucleobases. Furthermore, the adsorption of nucleobase molecules on SL-BlueP gives rise to distinct energy loss spectra. The obtained distinguishable features may be used for ultraselective detection of DNA nucleobases.