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Breaking of Symmetry in Graphene Growth on Metal Substrates

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TLDR
First-principles calculations and Monte Carlo modeling explain the shapes observed in experiments and earlier studies for various metal surface symmetries.
Abstract
In graphene growth, island symmetry can become lower than the intrinsic symmetries of both graphene and the substrate. First-principles calculations and Monte Carlo modeling explain the shapes observed in our experiments and earlier studies for various metal surface symmetries. For equilibrium shape, edge energy variations $\ensuremath{\delta}E$ manifest in distorted hexagons with different ground-state edge structures. In growth or nucleation, energy variation enters exponentially as $\ensuremath{\sim}{e}^{\ensuremath{\delta}E/{k}_{B}T}$, strongly amplifying the symmetry breaking, up to completely changing the shapes to triangular, ribbonlike, or rhombic.

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Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications

TL;DR: While the primary focus of this review is on the science framework of SWCNT growth, connections to mechanisms underlying the synthesis of other 1D and 2D materials such as boron nitride nanotubes and graphene are drawn.
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Growth Mechanism and Morphology of Hexagonal Boron Nitride

TL;DR: An atomistic growth mechanism for the h-BN islands is revealed by combining crystal growth theory with comprehensive first-principles calculations, explaining a number of experimental observations and opening a way for the synthesis of qualityh-BN with controlled morphology.
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CVD-Enabled Graphene Manufacture and Technology

TL;DR: A key focus is the emerging understanding of the underlying growth mechanisms, in particular on the role of the required catalytic growth substrate, which brings together the latest progress in the fields of heterogeneous catalysis and classic crystal/thin-film growth.
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Kinetics of Graphene and 2D Materials Growth.

TL;DR: The current progress on the understanding of the growth kinetics of 2D materials, especially for their CVD synthesis, is reviewed and two types of growth modes are discussed, namely attachment- limited growth and diffusion-limited growth.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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From ultrasoft pseudopotentials to the projector augmented-wave method

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI

Electric Field Effect in Atomically Thin Carbon Films

TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
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