Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures

详细信息    查看全文

• 作者：Joost van der Lit ; Jolien L. Marsman ; Rik S. Koster ; Peter H. Jacobse ; Stephan A. den Hartog ; Daniel Vanmaekelbergh ; Robertus J. M. Klein Gebbink ; Laura Filion ; Ingmar Swart
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：January 14, 2016
• 年：2016
• 卷：120
• 期：1
• 页码：318-323
• 全文大小：424K
• ISSN：1932-7455

文摘

If organic molecules are to be used as the active component in devices, self-assembly represents the most attractive route to control the geometric structure and therefore part of the device performance. High-resolution scanning tunneling microscopy measurement combined with density functional theory and Monte Carlo calculations are used to study the stability of self-assemblies of molecules with bonding motifs spanning (nearly) the entire range of intermolecular interaction strengths. Our atomistic model reproduces the experimentally observed crystal structures with sub-?ngstr?m precision in all cases. In addition, it is able to identify metastable structures through thermodynamic analysis.