Static structures of strained carbon chains: DFT-modeling  vs classical modeling of the chain with Lennard-Jones potential

Chechin, G. M.; Lapina, Victoria

doi:10.22226/2410-3535-2019-2-151-156

Cited by 4 publications

(2 citation statements)

References 18 publications

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“…In a semi-empirical dispersion-correction way, missing dispersion contribution to the inter-atomic interaction is approximated by a simple isotropic potential. At long range, this potential is given by Lennard-Jones (L-J potential) and term, where the C 6, ij coefficient is atomic specific; 39 , 40 meanwhile, the dispersion coefficient taken into account by suitable modification of the corrected term was adjusted through the free parameters S R and dumping factor ϵ damp .…”

Section: Resultsmentioning

confidence: 99%

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

et al. 2022

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High-energy materials containing azole and furazan have revealed numerous properties; however, the underlying optical properties need to be solved. Meanwhile, the uncertainty for the choice of fluorescent matrix materials and the flexible situational conditions prompted us to estimate the optical and fluorescent properties of 5,5′-dinitro-2 H ,2 H ′-3,3′-bi-1,2,4-triazole ( DNBT ), 4,4′-dinitroazolefurazan ( DNAF ), and 4,4′-dinitro-3,3′-4,3′-ter-1,2,5-oxadiazole ( DNTO ). The first-principles calculation with improved dispersion correction terms and time-dependent density functional theory were utilized to calculate the absorbance and excitation energy of DNBT , DNAF , and DNTO , as well as characterization for their crystal structure, electronic structure, molecular orbitals, and so forth, synchronously. In this work, the absorbance anisotropy of DNBT and DNTO is stronger than that of DNAF . The absorbance for each of the (0,0,1) crystal planes in the three compounds is greater than that of the other two crystal planes. Moreover, DNBT has the maximum absorbance on the (0,0,1) crystal plane. The N–N–H from DNBT and N–O–N from DNTO and DNAF are responsible for these results, while N=N in DNAF weakens the performance of N–O–N. UV–vis spectra show that the maximum absorption wavelengths λ max for DNBT , DNAF , and DNTO are 225, 228, and 201 nm, respectively. The number of five-membered rings and the coplanarity of groups in the intermolecular non-conjugation interaction potentially improve this ability due to the results from the crystal diffraction analysis. In addition, the polarization rate DNBT > DNTO > DNAF based on the molecular orbital analysis and the electrostatic potential calculation implies that the excitation energy of DNBT is less than DNTO , and the excitation energy of DNTO is less than DNAF . This work is beneficial to the expansion of energetic materials into the optical field and the accelerated application process of the related industry.

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Section: Resultsmentioning

confidence: 99%

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

et al. 2022

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“…This approach has allowed us to reveal new static structures that were not found in the works of our predecessors [23,24].…”

Section: Nonlinear Atomic Vibrations In Strained Carbon Chainsmentioning

confidence: 99%

New static structures in the strained carbon and boron chains

Chechin,

Lapina

2019

Preprint

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We discuss bi-structures with one or two long bonds in the central part of the strained monoatomic chains appearing abruptly as a result of hard bifurcations of the static form with increasing strain above some critical value. Structures of this type were initially revealed in the model of the monoatomic chains with the Lennard-Jones interactions (L-J model). There are well-defined arguments in favor of the fact that the above bistructures are universal in the sense that they can exist in the finite strained chains of any physical nature. We tested this hypothesis on the strained chains of carbon and boron atoms with the aid of the density functional theory (DFT), using results obtained in the simulation of the L-J model as initial approximation. The properties of these bi-structures, depending on the length of the chains, are investigated in detail. It is assumed that the abrupt change in the electrical properties of strained carbon and boron chains in the vicinity of the bifurcations can be used to create nanodevices within the framework of straintronics.

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Resonant excitation of the bushes of nonlinear vibrational modes in monoatomic chains

Chechin,

Bezuglova

2023

Communications in Nonlinear Science and Numerical Simulation

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Static structures of strained carbon chains: DFT-modeling vs classical modeling of the chain with Lennard-Jones potential

Cited by 4 publications

References 18 publications

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

New static structures in the strained carbon and boron chains

Resonant excitation of the bushes of nonlinear vibrational modes in monoatomic chains

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