石墨烯量子点的静电potential energy图可视化
Visualization the electrostatic potential energy map of graphene quantum dots
摘要：
石墨烯量子点（GQD）代表单层至数十个小于30 nm的石墨烯层。GQD是一种新型的分子，由于其特殊的和可管理的光学，电学，化学和结构特性而引起了人们的极大兴趣。在这项工作中，我们报告的静电势能图，或分子静电势面，说明三维GQD的电荷分布。电荷分布的知识可用于确定GQD如何彼此相互作用。为了准确地分析分子的电荷分布，必须计算大量的静电势能值。传输这些数据的最佳方式是将它们可视化为静电势图。然后，ZINDO半经验量子化学方法将计算的数据施加到从薛定谔方程导出的GQD的电子密度模型上。为了使GQD的静电势能数据易于解释，采用红色作为最低静电势能值和蓝色作为最高静电势能值的色谱来传达静电势能值的变化强度。四种GQD模型的计算结果表明，电离势的能量在-7.20 ~-5.31 eV之间，电子亲和势在-2.65 ~-0.24 eV之间。
英文摘要：
Graphene quantum dots (GQDs) represent single layers up to dozens of graphene layers smaller than 30 nm. GQDs are newish molecules that have aroused great interest in research because of their exceptional and manageable optical, electrical, chemical, and structural properties. In this work, we report electrostatic potential energy maps, or molecular electrostatic potential surfaces, illustrate the charge distributions of GQDs three-dimensionally. Knowledge of the charge distributions can be used to determine how GQDs interact with one another. To analyze the distribution of molecular charges accurately, a large number of electrostatic potential energy values must be calculated. The best way to transmit these data is to visualize them as in the electrostatic potential map. A ZINDO semi-empirical quantum chemistry method then imposes the calculated data onto an electron density model of the GQDs derived from the Schrödinger equation. To make the electrostatic potential energy data of GQDs easy to interpret, a color spectrum, with red as the lowest electrostatic potential energy value and blue as the highest, is employed to convey the varying intensities of the electrostatic potential energy values. The results of the four GQD models suggest that the energy of the ionization potential lies in a range of -7.20 eV to -5.31 eV and the electron affinity is -2.65 to -0.24 eV.
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