QM/MM method for metal - organic interfaces
Organic/inorganic interfaces are ubiquitous in organic electronics and energy materials. These interfaces often have defects, such as grain and domain boundaries, which influence their electronic properties. Fundamental studies of such extended defects, understanding of their effect on the performance of the interfaces in practical applications, and, ultimately, design of new interfaces requires theoretical modeling of their structure and properties. However, due to the large size of these systems, their accurate quantum mechanical description is often unfeasible. Here we present a QM/MM method for modeling metal/organic interfaces, which incorporates contributions from long-range electron correlation, characteristic to metals and non-bonded interactions in organic systems. This method can be used to study structurally irregular systems. We apply the method to model finite size domains of self-assembled monolayers on gold (111) surface and discuss the influence of boundary effects on the electrostatic and electronic properties of these systems.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 991583
- Report Number(s):
- PNNL-SA-69468; KC0201050; TRN: US201021%%220
- Journal Information:
- Journal of Computational Chemistry, 31(16):2955–2966, Vol. 31, Issue 16
- Country of Publication:
- United States
- Language:
- English
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