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Spontaneous graphitization of ultrathin cubic structures: a computational study.
Pavel B Sorokin1, Alexander G Kvashnin, Zhen Zhu
1Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
Nano Letters
|November 12, 2014
Summary
Ultrathin cubic films like diamond and boron nitride can spontaneously transform into layered structures. This graphitization is driven by lower surface energy in layered materials, especially in thin films.
Area of Science:
- Materials Science
- Surface Science
- Computational Materials Science
Background:
- Cubic structures (diamond, boron nitride, rocksalt) are common in bulk materials.
- Layered structures often exhibit lower surface energies than their cubic counterparts.
- Surface energy effects become dominant in ultrathin films.
Purpose of the Study:
- Investigate the graphitization tendency of ultrathin cubic films.
- Determine the critical thickness for spontaneous cubic-to-layered structural conversion.
- Understand the role of surface energy in driving this transformation.
Main Methods:
- Ab initio density functional calculations.
- Analysis of surface energies for cubic and layered structures.
- Determination of critical slab thickness for structural stability.
Main Results:
- Cubic diamond, boron nitride, and rocksalt structures exhibit graphitization in ultrathin films.
- A general tendency for cubic-to-layered conversion was observed.
- Critical thicknesses were determined, below which layered structures are favored due to reduced surface energy.
Conclusions:
- Surface energy reduction drives the spontaneous graphitization of ultrathin cubic films.
- The (111) surface termination plays a role in this phenomenon.
- This finding is relevant for designing novel 2D materials and understanding surface phenomena.
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