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Electrostatic Origin of Stabilization in MoS2-Organic Nanocrystals
Ivan S Bushmarinov1, Alexander S Goloveshkin1, Natalia D Lenenko1
1A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences , Vavilova Street 28, 119991 Moscow, Russia.
The Journal of Physical Chemistry Letters
|December 16, 2016
Summary
Stable molybdenum disulfide (MoS2) nanocrystals form through self-assembly with organic cations. Coulomb forces are identified as the primary driver for cation packing and stability in these organic-inorganic compounds.
Area of Science:
- Materials Science
- Nanotechnology
- Chemistry
Background:
- Molybdenum disulfide (MoS2) layers are negatively charged.
- Organic-inorganic layered nanocrystals form when MoS2 reacts with organic cations.
- The self-assembly mechanism leading to stable, single-phase compounds with defined interlayer distances is not well understood.
Purpose of the Study:
- To quantify the interactions governing cation packing and stability in MoS2-organic nanocrystals.
- To understand the factors controlling the formation of distinct phases in these layered compounds.
- To develop a reliable method for estimating the stability of MoS2-based heterolayered compounds.
Main Methods:
- Synthesis of new layered MoS2 compounds with naphthalene derivatives.
- Structural modeling using powder X-ray diffraction and Transmission Electron Microscopy (TEM) data.
- Periodic plane-wave density-functional theory with dispersion corrections (PW-DFT-D) calculations to evaluate cohesion energy.
Main Results:
- Coulomb forces are the dominant contribution to cation packing and MoS2-organic nanocrystal stability.
- Several distinct phases of MoS2-organic compounds were formed, dependent on reaction conditions.
- Cohesion energy calculations provided insights into layer separation and stability.
Conclusions:
- The study quantifies the key interactions in MoS2-organic nanocrystal formation.
- Coulombic interactions play a critical role in the self-assembly and stability of these materials.
- The developed computational approach offers a reliable method for predicting the stability of MoS2-based heterolayered systems.
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