Fthenakis Zacharias G, Kalosakas George, Chatzidakis Georgios D, Galiotis Costas, Papagelis Konstantinos, Lathiotakis Nektarios N
Institute of Electronic Structure and Laser, FORTH, Heraklion, Greece.
Phys Chem Chem Phys. 2017 Nov 22;19(45):30925-30932. doi: 10.1039/c7cp06362h.
We introduce a torsional force field for sp carbon to augment an in-plane atomistic potential of a previous work [G. Kalosakas et al., J. Appl. Phys., 2013, 113, 134307] so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce density-functional-theory calculation data of appropriately chosen structures. The aim is to create a force field that is as simple as possible so it can be efficient for large scale atomistic simulations of various sp carbon structures without significant loss of accuracy. We show that the complete proposed potential reproduces characteristic properties of fullerenes and carbon nanotubes. In addition, it reproduces very accurately the out-of-plane acoustic and optical modes of graphene's phonon dispersion as well as all phonons with frequencies up to 1000 cm.
我们引入了一种用于sp碳的扭转力场，以增强先前工作[G. Kalosakas等人，《应用物理杂志》，2013年，113卷，134307期]中的平面内原子势，使其适用于石墨烯及相关碳材料的平面外变形。引入的力场经过拟合，以重现适当选择结构的密度泛函理论计算数据。目的是创建一个尽可能简单的力场，以便在不显著损失精度的情况下，对各种sp碳结构进行大规模原子模拟时高效运行。我们表明，完整提出的势重现了富勒烯和碳纳米管的特征性质。此外，它非常准确地重现了石墨烯声子色散的平面外声学和光学模式以及频率高达1000 cm的所有声子。
