Concepedia

Revealing initial nucleation of hexagonal boron nitride on Ru(0001) and Rh(111) surfaces by density functional theory simulations

Huanhuan Li, Hongxia Zhu, Ruiqi Zhao

New Journal of Chemistry · 2022 · 20 citations · 45 references

DOI

Concepts

Abstract

The nucleation of h-BN on Ru(0001) and Rh(111) surfaces via an energy-driven process is systematically studied by density functional theory simulations.

References

45

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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Electric Field Effect in Atomically Thin Carbon Films

Kostya S. Novoselov, A. K. Geǐm, Da Jiang et al. · Science · 2004 · 66.1K citations · Full text

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

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