Abstract Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

中文翻译：

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α 氨基酸苯丙氨酸吸附在原始富勒烯和装饰富勒烯上的理论见解

摘要 富勒烯具有广泛的应用潜力，因其可能用作药物输送载体和传感器技术设备而受到关注。在这项工作中，通过量子力学计算研究了优化的分子几何形状、一些诊断几何参数、电子特性、自然键轨道检查以及 C60、Si 或 Al 掺杂的 C60 与苯丙氨酸分子之间的相互作用现象。观察到杂质的加入和使用水作为溶剂加强了富勒烯和氨基酸系统之间的相互作用。这些导致所研究的簇的电子特性和 NH 拉伸值发生各种变化。