首页|Allowable stretching bond force constants on carbon nanomaterials: A DFT study

Allowable stretching bond force constants on carbon nanomaterials: A DFT study

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  • NSTL
  • Elsevier
? 2022 Elsevier B.V.Determining and controlling the mechanical response of carbon nanomaterials under different physical and chemical conditions is a crucial challenge for their implementation in new nanotechnologies. In this sense, knowing and comparing the mechanical properties between carbon nanomaterials, such as the stretching bond force constant (Kr), contributes to its early technological implementation as specific nanosensors. Therefore, the average values for equilibrium bond length (Lr) and Kr of 0-, 1-, 2-, and 3-dimensional carbon nanostructures, spanning from sp to sp3 hybridization were calculated and analyzed under density functional theory (DFT) framework, leaving for first time to determine the effect and differences between Lr and Kr due to the dimensionality and hybridization type. Furthermore, DFT calculations suggest a range of allowable Kr values for carbon nanomaterials, delimited by the diamond and linear carbon chain values.

Bond lengthCarbon nanostructuresDensity functional theoryStretching bond force constant

Casais-Molina M.L.、Medina-Esquivel R.A.、Tapia A.、Canto G.、Medina J.、Cab C.

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Facultad de Ingeniería Universidad Autónoma de Yucatán

Centro de Investigación en Corrosión Universidad Autónoma de Campeche

2022

10.1016/j.diamond.2022.109083

Diamond and Related Materials

Diamond and Related Materials

EISCI
ISSN：0925-9635
年,卷(期)：2022.126
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