Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 244, Issue -, Pages 143-155Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2019.06.010
Keywords
Hybrid organic/inorganic interface; Bayesian linear regression; Polymorphism; Surface induced phase; First principles simulation; Naphthalene on Cu(111)
Funding
- Austrian Science Fund (FWF) [P28631-N36]
- START award, Austria [Y 1157-N36]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- Austrian Science Fund (FWF) [P28631] Funding Source: Austrian Science Fund (FWF)
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In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit cells. Determining the different commensurate polymorphs from first principles poses a major challenge due to the large number of possible molecular arrangements. To meet this challenge, SAMPLE employs coarse-grained modeling in combination with Bayesian linear regression to efficiently map the minima of the potential energy surface. In addition, it uses ab initio thermodynamics to generate phase diagrams. Using the example of naphthalene on Cu(111), we comprehensively explain the SAMPLE approach and demonstrate its capabilities by comparing the predicted with the experimentally observed polymorphs. (C) 2019 Elsevier B.V. All rights reserved.
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