4.8 Article

The Nature of the Inter layer Interaction in Bulk and Few-Layer Phosphorus

期刊

NANO LETTERS
卷 15, 期 12, 页码 8170-8175

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.5b03615

关键词

Phosphorus; phosphorene; ab initio; interlayer interaction

资金

  1. Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program [CPH103]
  2. Office of Basic Energy Sciences (BES), Department of Energy (DOE)
  3. National Science Foundation [EEC-0832785]
  4. NSF/AFOSR EFRI 2-DARE [EFMA-1433459]
  5. U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]

向作者/读者索取更多资源

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in socalled van der Waals (vdW) solids. We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

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