Atomistic potential for graphene and other sp2 carbon systems,Physical Chemistry Chemical Physics

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Atomistic potential for graphene and other sp2 carbon systems
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-11-07 00:00:00 , DOI: 10.1039/c7cp06362h
Zacharias G. Fthenakis _{1,

2,

3,

4,

5} , George Kalosakas _{4,

6,

7,

8,

9} , Georgios D. Chatzidakis _{4,

5,

10,

11,

12} , Costas Galiotis _{4,

7,

13,

14,

15} , Konstantinos Papagelis _{4,

15,

16,

17,

18} , Nektarios N. Lathiotakis _{4,

19,

20,

21,

22}

Affiliation

Institute of Electronic Structure and Laser
FORTH
Heraklion
Greece
Department of Physics
Materials Science Department
University of Patras
Rio GR-26504
Crete Center for Quantum Complexity and Nanotechnology (CCQCN)
National Technical University of Athens
GR-15780
Athens
Chemical Engineering Department
Rio
ICE-HT/FORTH
PO Box 1414
GR-26504 Rio
Physics Department
Theoretical and Physical Chemistry Institute
National Hellenic Research Foundation
Vass. Constantinou 48
GR-11635 Athens

We introduce a torsional force field for sp² 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 sp² 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⁻¹.

中文翻译：

石墨烯和其他sp ²碳系统的原子势

我们引入了sp ²碳的扭转力场，以增加先前工作的平面内原子势[G. Kalosakas等。，J。Appl。物理 ，2013，113，134307]，使得它适用于石墨烯外的面外变形和相关的碳材料。所引入的力场适合再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，以使其对于各种sp ^2的大规模原子模拟都是有效的。碳结构而不会显着降低精度。我们表明，完全提出的潜力再现了富勒烯和碳纳米管的特性。另外，它非常精确地再现了石墨烯声子色散以及频率高达1000 cm ^-1的所有声子的面外声模和光学模。

更新日期：2017-11-22

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