Roondhe Basant, Jha Prafulla K
Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara-390002, India.
J Mater Chem B. 2018 Nov 14;6(42):6796-6807. doi: 10.1039/c8tb01649f. Epub 2018 Oct 11.
We performed state-of-the-art first principles calculations under the framework of dispersion corrected density functional theory to investigate the electronic and vibrational properties of a recently found allotrope of BN, with octagonal and square ring forming planar haeckelite structures (haeck-BN). We further investigated the adsorption mechanism of five nucleobases adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) over haeck-BN to explore its applicability in biosensing. The dispersion correction (DFT-D2) is included to appropriately consider van der Waals interactions. The order of adsorption energy of nucleobases over haeck-BN has the following order: G > T > A ≈ C > U. Significant variation in electronic properties, density of states and work function confirm the adsorption of nucleobases. To check the reusability of haeck-BN as a biosensor toward nucleobases, we calculated the recovery time. Ultrafast recovery times (in millisecond) of 292 ms, 130 ms, 120 ms, 160 ms and 0.6 ms were predicted for G, A, C, T and U, respectively. Our finding suggests that haeck-BN can be utilized as a biosensor for the detection of nucleobases due to its superiority to graphene, h-BN and boron nitride nanotubes, and can be further explored for photocatalysis.
我们在色散校正密度泛函理论框架下进行了先进的第一性原理计算，以研究最近发现的一种具有八边形和方形环形成平面黑铅矿结构（黑铅矿型氮化硼，haeck-BN）的氮化硼（BN）同素异形体的电子和振动性质。我们进一步研究了五种核碱基腺嘌呤（A）、鸟嘌呤（G）、胞嘧啶（C）、胸腺嘧啶（T）和尿嘧啶（U）在黑铅矿型氮化硼上的吸附机制，以探索其在生物传感中的适用性。计算中包含色散校正（DFT-D2）以适当考虑范德华相互作用。核碱基在黑铅矿型氮化硼上的吸附能顺序如下：G > T > A ≈ C > U。电子性质、态密度和功函数的显著变化证实了核碱基的吸附。为了检验黑铅矿型氮化硼作为核碱基生物传感器的可重复使用性，我们计算了恢复时间。预测G、A、C、T和U的超快恢复时间（以毫秒计）分别为292毫秒、130毫秒、120毫秒、160毫秒和0.6毫秒。我们的研究结果表明，由于黑铅矿型氮化硼优于石墨烯、六方氮化硼和氮化硼纳米管，它可被用作检测核碱基的生物传感器，并可进一步探索其在光催化方面的应用。
