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Cited by 7 publications
(7 citation statements)
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References 42 publications
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“…Such a force field is capable of capturing Mo–S bond breaking and reforming during MD calculations. Furthermore, this potential has successfully been utilized to investigate the physical and chemical properties of MoS 2 nanostructures. , Importantly, it also shows a good description of the structure behaviors of MoS 2 and of dealing with the atomic defects in MoS 2 . , The short-ranged interatomic interactions of Mo–S systems by REBO-type Mo–S force field are expressed as where E b is the total binding energy; V R ( r ij ) and V A ( r ij ) are the repulsive and attractive reactions, respectively; and r ij is the distance between the atoms i and j . The cutoff function f C ( r )­is obtained from the switching cutoff scheme.…”
Section: Methodsmentioning
confidence: 99%
“…Such a force field is capable of capturing Mo–S bond breaking and reforming during MD calculations. Furthermore, this potential has successfully been utilized to investigate the physical and chemical properties of MoS 2 nanostructures. , Importantly, it also shows a good description of the structure behaviors of MoS 2 and of dealing with the atomic defects in MoS 2 . , The short-ranged interatomic interactions of Mo–S systems by REBO-type Mo–S force field are expressed as where E b is the total binding energy; V R ( r ij ) and V A ( r ij ) are the repulsive and attractive reactions, respectively; and r ij is the distance between the atoms i and j . The cutoff function f C ( r )­is obtained from the switching cutoff scheme.…”
Section: Methodsmentioning
confidence: 99%
“…54 Such MoS 2 -type REBO force field has been successfully utilized to mimic the mechanical characteristics of various MoS 2 nanostructures. 5,25,46,55 ■ RESULTS AND DISCUSSION GB Energy in SLMoS 2 . Figure 2 summarizes the GB energy for Mo5|7, S5|7, and Mo5|7 + S5|7 dislocation-dominated GBs with θ from 5.06/42.03 to 21.98/54.25°for the armchair/zigzag interface.…”
Section: ■ Atomic Models and Methodologymentioning
confidence: 99%
“…Single-layer molybdenum disulfide (SLMoS 2 ) is a representative two-dimensional (2D) crystal of transition metal dichalcogenides (TMDs). SLMoS 2 has attracted scientific and technological interests in recent years due to its fascinating electronic, optical, thermal, and mechanical properties. , For example, pristine SLMoS 2 shows distinctive characteristics of semiconductors with a direct band gap of about 1.8 eV . It is identified to exhibit a high in-plane Young’s modulus of 270 ± 100 GPa and high in-plane strength comparable to that of stainless steel.…”
Section: Introductionmentioning
confidence: 99%
“…These pyramids reach tens of micrometers in size and, because they are composed of a single spiral of MoS 2 , are highly conducting along the vertical axis. The growth mechanism of the 3R-MoS 2 spiral pyramids remains contentious. Kumar and Viswanath note that a high sulfur evaporation rate provides a sufficiently high driving force for continuous (rather than layer-by-layer) growth to dominate, which is postulated to result in the spiral pyramids. Hao et al instead ascribe the growth to low supersaturation resulting from the high temperature (1000 °C) of the heating zone.…”
Section: Syntheses Of 3r-mos2mentioning
confidence: 99%
“…Dong et al 95 propose that step edges, created by the coalescence of two growth fronts, are the origin of the screw dislocations. Wu et al 90 note that these morphologies result in supergiant elasticity of the spiral "nanosprings". Similar morphologies have been observed for other CVD-grown TMDs (e.g., GaSe, 96 WSe 2 , 97 WS 2 , 98 and MoSe 2 99 ).…”
Section: Polytype Definitionmentioning
confidence: 99%