Atomistic-Scale Simulations On Graphene Bending Near A Copper Surface

What Has Been Achieved:

We demonstrated the relevance of using a  recently developed ReaxFF parameter sets for graphene properties as well as determined the the binding energy for flat and bent graphene with hydrogen and copper atoms. Moreover, the draping angle at copper step edges obtained from our atomistic simulations was shown to be comparable to the experimentally measured draping angle, validating the ReaxFF results.

Importance of the Achievement:

This force field validation showing the ReaxFF capability to capture a higher reactivity of the bended region of the graphene as well as to predict the value for the draping angle comparable with the experimental value.

Unique Feature(s) of the MIP that Enabled this Achievement:

The resources provided by the Institute for Computational and Data Sciences Advanced Cyber Infrastructure (ICDS-ACI), was used to perform the ReaxFF simulations. The 2DCC facility provide a unique platform for our simulations and experimental groups to collaborate.

Publication:

Kowalik, Malgorzata, Md Jamil Hossain, Aditya Lele, Wenbo Zhu, Riju Banerjee, Tomotaroh Granzier-Nakajima, Mauricio Terrones, Eric W. Hudson, and Adri CT van Duin. "Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface." Catalysts 11, no. 2 (2021): 208.

This work was supported by DoE-NETL DE FE0026825 UCFER, the U.S. Army Research Laboratory through the Collaborative Research Al-liance(CRA) for Multi-Scale Multidisciplinary Modeling of Electronic Materials (MSME) under Cooperative Agreement No. W911NF-12-2-0023, NASA Space TechnologyResearch Institute (STRI) for Ultra-Strong Composites by Computational Design (US-COMP), grant NNX17AJ32G and NSF DMR grants #1539916 and #1808900 as well as the Penn State Two-Dimensional Crystal Consortium-Materials Innovation Platform (2DCC-MIP) funded by the U.S. National Science Foundation (DMR-1539916).