Mechanical response of pentadiamond: A DFT and molecular dynamics study

Felix, Levi C.; Tromer, Raphael M.; Woellner, Cristiano F.; Tiwary, Chandra S.; Galvão, Douglas S.

doi:10.1016/j.physb.2021.413576

Cited by 12 publications

(7 citation statements)

References 41 publications

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“…The lattice constants in the current work agree well with previous calculations. 16,17,21,23–25,46 The energy of pentadiamond is slightly higher than that of diamond, which is consistent with the original work 16 and the comment. 17 The agreement of the current work and previous work confirms the reliability of current settings.…”

Section: Resultssupporting

confidence: 88%

“…In all the mentioned vibration modes, the vibration of C3 is out of the plane determined by the doublepentagon. Those modes can be divided into two classes: the one including TO 1 , TO 2 , LO 1 and LO 3 , is that two atoms in the shared edge vibrate to the same direction, and the other (LO 2 ) 16 9.184, 17 9.191, 17 9.19, 21 9.270, 25 9.153, 24 9.195, 46 9.179, 23 is that the two atoms vibrate to opposite directions. Structurally, when taking C2 and C3 as a whole, the double-pentagon can be simplified as a dumbbell (as Fig.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Unexpected low thermal expansion coefficients of pentadiamond

Liao

Wang

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 88%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Unexpected low thermal expansion coefficients of pentadiamond

Liao

Wang

et al. 2022

Phys. Chem. Chem. Phys.

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“…A longer run time wasn't computationally affordable, but a high stability of various Schwarzites has been already proven by molecular dynamics: octagon based structures D688 and D8bal, NVT equilibration for 100 ps at 10 K, 32 P688, P8bal, G688, and G8bal, NPT equilibration for 100 ps at 10 K, 33 are stable. The fracture strain is sensitive to the temperature, 34 so a separate study for heptagon based Schwarzites stability depending on temperature would be desired in the future.…”

Section: Stability and Electronic Propertiesmentioning

confidence: 99%

Schwarz P‐surface via isolated sp² carbon heptagons: Design and properties

Ignatchenko

Willower

2022

J Comput Chem

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Described are the first two molecular designs of the triply periodic Schwarz P surface using merely the Schläfli t{3,7} pattern of sp2‐hybridized carbon atoms. Each atom is exactly part of one heptagon and two hexagon rings so that two heptagons do not share the same edge or vertex. Such pattern, called hyperbolic soccer ball obeys the isolated‐heptagon rule with the minimum possible number of hexagons between heptagons similar to the isolation of pentagons from hexagons in the C60 fullerene. Both of the designed P surfaces are unbalanced, that is, they have two unequal sides, and belong to space groups P432 of the cubic system, and P4/ncc of the tetragonal system, respectively. Unit cells have a multiple of 24 heptagons similar to the only one previously known in literature Schwarzite with the hyperbolic soccer ball pattern—the D surface of Vanderbilt and Tersoff. The geometry of the periodic structures and unit cell parameters were fully optimized by DFT calculations using CASTEP software with PBE and PBESOL functionals under generalized gradient approximation. The effect of P and D surface dilution by hexagons on the calculated density, elastic and electronic properties is discussed.

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“…On the other hand, the three-dimensional pentadiamond has also been predicted as a carbon allotrope. 41,42 The C 558 sheet may be exfoliated from the pentadiamond structure. Each octagonal ring is surrounded by eight pentagonal rings.…”

Section: Introductionmentioning

confidence: 99%