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<p>In this computational study, we explore the potential of pristine metal oxide fullerene-like nanoclusters (X<sub>12</sub>O<sub>12</sub>; X = Ca, Mg, Be) as theoretical candidates for nanosensors for two volatile organic compounds (VOCs) associated with colorectal cancer (CRC), benzaldehyde and indole, using density functional theory (DFT). Systematic research was done on the electronic structure modulations, charge transfer, adsorption energetics, and sensing mechanisms. Results indicated that all three nanoclusters exothermically and spontaneously adsorb the target VOCs. The most notable adsorption-induced decrease in the energy gap (up to −40.31%), a crucial factor in electrical conductivity–based sensing, is demonstrated by the Be<sub>12</sub>O<sub>12</sub> nanocluster, which stands out as the most promising sensing platform. Analyses of electron localization functions and non-covalent interactions verify that Be<sub>12</sub>O<sub>12</sub> forms interact with the VOC biomarkers in a targeted and appropriate manner. Importantly, for reusable sensor operation, Be<sub>12</sub>O<sub>12</sub> provides an ideal balance between strong adsorption and quick recovery while maintaining exceptional sensitivity in the solvent phase. Additionally, it exhibits consistent performance across a range of VOC concentrations and excellent selectivity against common breath interferents. Significant bathochromic shifts in the absorption spectra upon VOC adsorption were found by UV-Vis analysis for optical sensing applications. The Be<sub>12</sub>O<sub>12</sub> nanocluster showed the largest redshifts, going from 177&#xa0;nm in its pure state to 285&#xa0;nm and 240&#xa0;nm after binding with indole and benzaldehyde, respectively. This strong optoelectronic response indicates that it can be used as a highly sensitive colorimetric or optical sensor in addition to an electrical sensor for the detection of VOCs linked to colorectal cancer. These findings&#xa0;suggest&#xa0;the potential of Be<sub>12</sub>O<sub>12</sub> nanoclusters&#xa0;as a theoretically promising candidate&#xa0;that&#xa0;may warrant further experimental investigation&#xa0;for breath-based diagnostic applications.</p>

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Targeting colorectal cancer biomarkers in breath: DFT optimization of metal oxide nanoclusters for ultrasensitive sensing

  • 期刊论文

  • 发表日期：

    2026年7月10日

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  • Chun Fu

摘要

In this computational study, we explore the potential of pristine metal oxide fullerene-like nanoclusters (X12O12; X = Ca, Mg, Be) as theoretical candidates for nanosensors for two volatile organic compounds (VOCs) associated with colorectal cancer (CRC), benzaldehyde and indole, using density functional theory (DFT). Systematic research was done on the electronic structure modulations, charge transfer, adsorption energetics, and sensing mechanisms. Results indicated that all three nanoclusters exothermically and spontaneously adsorb the target VOCs. The most notable adsorption-induced decrease in the energy gap (up to −40.31%), a crucial factor in electrical conductivity–based sensing, is demonstrated by the Be12O12 nanocluster, which stands out as the most promising sensing platform. Analyses of electron localization functions and non-covalent interactions verify that Be12O12 forms interact with the VOC biomarkers in a targeted and appropriate manner. Importantly, for reusable sensor operation, Be12O12 provides an ideal balance between strong adsorption and quick recovery while maintaining exceptional sensitivity in the solvent phase. Additionally, it exhibits consistent performance across a range of VOC concentrations and excellent selectivity against common breath interferents. Significant bathochromic shifts in the absorption spectra upon VOC adsorption were found by UV-Vis analysis for optical sensing applications. The Be12O12 nanocluster showed the largest redshifts, going from 177 nm in its pure state to 285 nm and 240 nm after binding with indole and benzaldehyde, respectively. This strong optoelectronic response indicates that it can be used as a highly sensitive colorimetric or optical sensor in addition to an electrical sensor for the detection of VOCs linked to colorectal cancer. These findings suggest the potential of Be12O12 nanoclusters as a theoretically promising candidate that may warrant further experimental investigation for breath-based diagnostic applications.