Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential

Abstract

The method for production of atomic chains by heating of graphene nanoribbons (GNRs) is proposed and studied by molecular dynamics simulations. The Brenner potential is revised to adequately describe formation of atomic chains, edges and vacancy migration in graphene. A fundamentally different behavior is observed for zigzag-edge GNRs with 3 and 4 atomic rows (3 and 4-ZGNRs) at 2500 K: formation of triple, double and single carbon chains with the length of hundreds of atoms in 3-ZGNRs and edge reconstruction with only short chains and GNR width reduction in 4-ZGNRs. The chain formation mechanism in 3-ZGNRs is revealed by analysis of bond reorganization reactions and is based on the interplay of two processes. The first one is breaking of bonds between 3 zigzag atomic rows leading to triple chain formation. The second one is bond breaking within the same zigzag atomic row, which occurs predominantly through generation of pentagons with subsequent bond breaking in pentagons and results in single or double chain formation. The DFT calculations of the barriers for relevant reactions are consistent with the mechanism proposed. The possibility of chain-based nanoelectronic devices with a controllable number of chains is discussed.

43 pages, 9 figures

References in corpus (12)

• On-surface synthesis of graphene nanoribbons with zigzag edge topology
• From Point Defects in Graphene to Two-Dimensional Amorphous Carbon
• Self-passivating edge reconstructions of graphene
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
• From Graphene constrictions to single carbon chains
• Substrate-Independent Growth of Atomically Precise Chiral Graphene Nanoribbons
• Ab-initio electron transport calculations of carbon based string structures
• Low energy graphene edge termination via small diameter nanotube formation
• Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons
• Transformation of amorphous carbon clusters to fullerenes
• Atomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam
• Thermal formation of carbynes

Cited by in corpus (7)

• Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
• Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes
• Multiscale modeling strategy to solve fullerene formation mystery
• Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions
• Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
• Healing of a hole in a carbon nanotube under electron irradiation in HRTEM
• Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains