研究目的
To study self-organizing behaviors of graphene nanoribbons in Y-junctions and determine the conditions for perfect formation of nanotube Y-junctions from parallel nanoribbons.
研究成果
According to our molecular dynamics simulations the topological and energetic conditions of successful nanotube formation from nanoribbons are not completely valid in Y-junction cases. At the equilibrium distance of 3.35 ? they are valid only in the case of armchair cases. Only one zigzag nanotube in any branch of the junction can destroy the perfect coalescence of the Y patterns. With the help of the support the number of favorable junction formations increases significantly even in the case of zigzag tubes in any branch. We obtained perfect coalescence in the case of only zigzag nanotubes in each branch by decreasing the initial equilibrium distance between the patterns from 3.35? to 3?.
研究不足
The paper does not explicitly mention the limitations of the research.
1：Experimental Design and Method Selection:
Molecular dynamics simulations were used to study the self-organizing behaviors of graphene nanoribbons in Y-junctions. The carbon-carbon interaction was calculated using Density Functional Theory adjusted Tight Binding method (DFT-TB). The time step was ?t=
2：7 fs and Verlet algorithm was used in the calculation of the velocities of the carbon atoms. The environmental temperature was controlled with the help of Nosé-Hoover thermostat. Sample Selection and Data Sources:
The initial structure was made of two Y-shaped graphene patterns cut out from the graphene sheet. The initial distance between the two patterns was
3：35 nm. List of Experimental Equipment and Materials:
Not explicitly mentioned in the paper.
4：Experimental Procedures and Operational Workflow:
The simulation was started with randomly determined initial velocities of the carbon atoms. The corresponding Tinit atomic temperature was different from the environmental temperature of the simulation.
5：Data Analysis Methods:
The results were analyzed to determine the conditions for perfect formation of nanotube Y-junctions from parallel nanoribbons.
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