Graphene: Why buckling occurs?

Shen, Hui‐Shen; Xu, Yu-Mou; Zhang, Chen-Li

doi:10.1063/1.4799673

Cited by 14 publications

(9 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These simulations were based on abinitio, [26][27][28] tight-binding, [29][30][31][32] and empirical interatomic potentials. 9,[33][34][35][36] In most cases, carbon atoms were described as classical particles, which is reliable at relatively high temperatures (in the order of the Debye temperature of the material), but is not suitable to study thermodynamic variables at low temperature. To take into account the quantum nature of the atomic motion, pathintegral simulations are well-suited, since in this procedure nuclear degrees of freedom may be quantized, allowing one to include quantum and thermal fluctuations in many-body systems at finite temperatures.…”

Section: Introductionmentioning

confidence: 99%

Thermal properties of graphene from path-integral simulations

Herrero

Ramı́rez

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics simulations, which take into account the quantization of vibrational modes in the crystalline membrane and allow one to consider anharmonic effects in these properties. This system was studied at temperatures in the range from 12 to 2000 K and zero external stress, by describing the interatomic interactions through the LCBOPII effective potential. We analyze the internal energy and specific heat and compare the results derived from the simulations with those yielded by a harmonic approximation for the vibrational modes. This approximation turns out to be rather precise up to temperatures of about 400 K. At higher temperatures, we observe an influence of the elastic energy due to the thermal expansion of the graphene sheet. Zero-point and thermal effects on the in-plane and "real" surface of graphene are discussed. The thermal expansion coefficient α of the real area is found to be positive at all temperatures, in contrast to the expansion coefficient α of the in-plane area, which is negative at low temperatures and becomes positive for T ≳ 1000 K.

show abstract

Section: Introductionmentioning

confidence: 99%

Thermal properties of graphene from path-integral simulations

Herrero

Ramı́rez

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…[17][18][19][20] Finite-temperature properties of graphene have been studied by molecular dynamics and Monte Carlo simulations using ab-initio, [21][22][23] tight binding, [24][25][26][27] and empirical interatomic potentials. 5,[28][29][30][31][32] In most applications of these methods, atomic nuclei were described as classical particles. To take into account the quantum character of the nuclei, path-integral (both, molecular dynamics and Monte Carlo) simulations turn out to be particularly suitable.…”

Section: Introductionmentioning

confidence: 99%

Quantum effects in graphene monolayers: Path-integral simulations

Herrero

Ramı́rez

2016

The Journal of Chemical Physics

113

View full text Add to dashboard Cite

Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finitetemperature properties were analyzed in the range from 12 to 2000 K, by using the LCBOPII effective potential. To assess the magnitude of quantum effects in structural and thermodynamic properties of graphene, classical molecular dynamics simulations have been also performed. Particular emphasis has been laid on the atomic vibrations along the out-of-plane direction. Even though quantum effects are present in these vibrational modes, we show that at any finite temperature classical-like motion dominates over quantum delocalization, provided that the system size is large enough. Vibrational modes display an appreciable anharmonicity, as derived from a comparison between kinetic and potential energy of the carbon atoms. Nuclear quantum effects are found to be appreciable in the interatomic distance and layer area at finite temperatures. The thermal expansion coefficient resulting from PIMD simulations vanishes in the zero-temperature limit, in agreement with the third law of thermodynamics.

show abstract

“…The reconstruction process (see Section 19.4) is analogous to, but different from, the formation of a Thrower-Stone-Wales (TSW) defect [111,112]: As illustrated in Fig. This in turn results in significant graphene buckling and thus emphasizes the "chemical" in addition to the physical ori- gin of this intriguing phenomenon [113]. This in turn results in significant graphene buckling and thus emphasizes the "chemical" in addition to the physical ori- gin of this intriguing phenomenon [113].…”

Section: Internal Edgesmentioning

confidence: 99%

19. Importance of edge atoms

Radović¹

2014

Nanocarbon-Inorganic Hybrids

View full text Add to dashboard Cite

Graphene: Why buckling occurs?

Cited by 14 publications

References 21 publications

Thermal properties of graphene from path-integral simulations

Thermal properties of graphene from path-integral simulations

Quantum effects in graphene monolayers: Path-integral simulations

19. Importance of edge atoms

Contact Info

Product

Resources

About