Theoretical study on the self-assembly of 1,3,5-triethynylbenzene on Si(100)2 × 1 and in situ polymerization via reaction with CO to fabricate a single surface-grafted polymer
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Theoretical study on the self-assembly of 1,3,5-triethynylbenzene on Si(100)2 × 1 and in situ polymerization via reaction with CO to fabricate a single surface-grafted polymer
Theoretical study on the self-assembly of 1,3,5-triethynylbenzene on Si(100)2 × 1 and in situ polymerization via reaction with CO to fabricate a single surface-grafted polymer
Based on density functional theory (DFT) calculations, we studied a two-step surface reaction for fabricating conductive molecular wires on hydrogen-terminated Si(100)2 × 1 surfaces. The first step is the self-assembled growth of 1,3,5-triethynylbenzene (TEB) molecules and formation of aligned molecular arrays on a H–Si(100)2 × 1 surface, and the second step is the in situ polymerization of the adsorbed molecules with CO via formal [2 + 2 + 1] cycloaddition reactions to produce a surface-grafted molecular wire, which is chemically bonded to the Si surface and electronically interlinked. The newly formed polymer/Si(100)2 × 1 structure is semiconducting and can be tuned to be conductive by electron doping; in this structure the molecular wires are the sole conducting channels and the Si substrate retains its semiconducting characteristics. Such unique properties make these surface-grafted molecular wires or polymers potential candidates in molecular electronics.
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This work was supported by the NSFC (21525311 and 21373045), the NSF of Jiangsu (BK20130016), the SRFDP (20130092110029), the Science and Engineering Research Council of Singapore (1527200024 and 1527200020) and the Scientific Research Foundation of Graduate School of Southeast University (YBJJ1563) in China. The authors thank the computational resources at the SEU and National Supercomputing Center in
Tianjin.