Molecular modeling of self-assembled alkynyl thin films: Elucidation of monolayer structure from small, calculated symmetry units

被引:17
作者
Dickie, AJ [1 ]
Kakkar, AK [1 ]
Whitehead, MA [1 ]
机构
[1] McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada
关键词
D O I
10.1021/la0258392
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The organization of 1,9-decadiyne and p-diethynylbenzene monolayers on Si(100)/SiO2/SnO2 surfaces is determined with a unique and powerful molecular modeling approach, using rigid geometry scans and periodic geometry optimizations. Geometric arguments produce the monolayer packing space, and rapid optimizations give small, repeating symmetric unit cells that correctly represent. an infinite monolayer surface.
引用
收藏
页码:5657 / 5660
页数:4
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