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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Adsorption of Ascorbic Acid on the C_(60) Fullerene
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Adsorption of Ascorbic Acid on the C_(60) Fullerene

机译：抗坏血酸在C_（60）富勒烯上的吸附

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Adsorption of ascorbic acid (AsA) on C_(60) is investigated using classical molecular mechanics and density functional theory (DFT). Classical annealing was performed to explore the space of molecular configurations of ascorbic acid adsorbed on C_(60), searching for optimal geometries. From the structure with the smallest total energy, 10 initial configurations were prepared by applying rotations of 90° about three orthogonal axes. Each one of these configurations was optimized using DFT (for both LDA and GGA exchange—correlation functionals), and an estimate of their total and adsorption energies was found. Different configurations have minimal adsorption energies (defined here as the total energy of the adsorbate minus the total energy of the separate molecules) from —0.54 to —0.10 eV, with distinct optimal distances between the AsA and C_(60) centers of mass. According to a Hirshfeld population analysis, AsA is, in general, an acceptor of electrons from C_(60)-Our results demonstrate the feasibility of noncovalent functionalization of C_(60) with AsA and provide minimal energy values for the several different configurations investigated. These results should be considered in reactions as a possible way to prevent against the oxidative damage and toxicity of C_(60). The beneficial effects of using AsA—C_(60) includes its action when administered together with levodopa, against the neurotoxicity generated by levodopa isolated, which opens new strategies for the Parkinson's disease treatment.
机译：利用经典的分子力学和密度泛函理论（DFT）研究了抗坏血酸（AsA）在C_（60）上的吸附。进行经典退火以探索抗坏血酸吸附在C_（60）上的分子构型空间，以寻找最佳几何形状。从总能量最小的结构，通过绕三个正交轴旋转90°，准备了10种初始配置。使用DFT（针对LDA和GGA交换-相关功能）对这些配置中的每一种进行了优化，并且发现了它们的总能量和吸附能。不同的构型具有从-0.54到-0.10 eV的最小吸附能（此处定义为被吸附物的总能量减去单独分子的总能量），并且在AsA和C_（60）质心之间具有最佳距离。根据Hirshfeld人口分析，AsA通常是C_（60）中电子的受体。我们的结果证明了AsA对C_（60）进行非共价官能化的可行性，并且为所研究的几种不同构型提供了最小的能量值。在反应中应考虑这些结果，作为预防C_（60）的氧化损伤和毒性的一种可能方法。使用AsA-C_（60）的有益效果包括与左旋多巴一起给药时对分离的左旋多巴产生的神经毒性的作用，这为帕金森氏病的治疗开辟了新的策略。

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