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

Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes

“…The comparison of energy changes ΔE for migration events calculated by different methods shows excellent agreement between the results of the DFT calculations and those obtained with the empirical potential. Namely, the average absolute value of the differences between the energy changes of 0.153 eV computed with the VASP code (used to fit the parameters of the potential 56 ) and the potential is even less than the average difference of 0.165 eV for the DFT approaches using the VASP and Priroda codes. However, the potential tends to overestimate the activation barriers of the sp-defect migration events by 1.2 eV on average.…”

“…To obtain energy characteristics of sp-defect migration events in C69 fullerene we have performed spin-polarized DFT calculations using two codes, VASP 63 and Priroda 64 , with the same Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional 65 but different electron basis sets. The VASP code has been used previously to fit the parameters of the REBO-1990EVC potential 56 , whereas the Priroda code allows us to calculate barriers of reactions with a much smaller computational effort. Thus, the VASP code is used in the present paper only to calculate energy changes of migration events, while the Priroda code is applied both for barriers and energy changes.…”

The Effects of Random Porosities in Resonant Frequencies of Graphene Based on the Monte Carlo Stochastic Finite Element Model

“…Besides, the Raman spectrum is a useful supplement in the experimental measurements of graphene [ 33 ]. In addition, tight-binding potentials [ 34 , 35 , 36 ], density function theory (DFT) [ 37 , 38 , 39 ] and molecular dynamics (MD) simulation [ 40 , 41 ] are the frequently used approaches. Gupta [ 42 ] used MD simulation and the predicted resonant frequencies were 1.7581 THz, 4.0706 THz, 4.7201 THz and 7.0325 THz in the first- to fourth-order vibration modes, respectively.…”

“…Monte Carlo simulation is used to propagate the random distributed atomic vacancy defects in graphene. In Section 3 , based on mathematical statistics and probability analysis, resonant frequencies of porous graphene are compared with the reported results in literature [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 ]. Furthermore, Section 3 also provides the discussion about the effects of atomic vacancy defects and bond-breaking defects in the vibration behavior of porous graphene.…”

Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions

“…Although HRTEM is a useful tool for the formation of new nanoobjects, their synthesis is limited by the availability of appropriate initial nanostructures that may be transformed under electron irradiation into these nanoobjects. For example, the formation of long atomic carbon chains of several hundred atoms in length upon heating of zigzag graphene nanoribbons (GNR) with a regular structure of two hexagon rows has been predicted by recent molecular dynamics (MD) simulations, 16 while the typical length of chains obtained in HRTEM from GNRs with an irregular structure is only tens of atoms. 1,[9][10][11][12] Thus, GNRs can be used as a starting point for the formation of new 1D nanoobjects under electron irradiation.…”