Pykal Martin, Jurečka Petr, Karlický František, Otyepka Michal
Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, tř. 17. listopadu 12, 771 46 Olomouc, Czech Republic.
Phys Chem Chem Phys. 2016 Mar 7;18(9):6351-72. doi: 10.1039/c5cp03599f. Epub 2015 Sep 1.
Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to understand this field and its great potential.
石墨烯因其卓越的性能和众多潜在应用而备受关注。要设计和优化先进的新型纳米器件，需要全面了解其结构和动态特性以及其衍生物的特性。虽然在原子水平上对纳米尺度系统进行实验研究具有挑战性，但这是计算化学的“原生”尺度。因此，计算方法在化学和纳米技术的许多领域越来越多地被用于补充实验研究。然而，非专业人员很难掌握众多可用的计算工具及其应用领域。本综述简要介绍了基于量子力学和经典力学模拟石墨烯功能化的可用理论方法和模型。讨论了各方法的优缺点，并提供了大量示例，展示了计算方法如何为包括石墨烯及其衍生物在内的复杂系统的物理和化学特性提供新的见解。我们相信，这一综述将有助于非专业读者了解该领域及其巨大潜力。
