乙腈在Si(111)-(7×7)上的吸附

Adsorption of Acetonitrile on Si(111)-(7 × 7).

作者信息

Hong Suklyun, Min Kyung-Ah, Park Jinwoo, Kim Hanchul, Mizutani Hironori, Okada Michio

机构信息

Department of Physics, Graphene Research Institute and GRI-TPC International Research Center, Sejong University, Seoul 05006, Korea.

Department of Physics, Sookmyung Women's University, Seoul 04310, Korea.

出版信息

ACS Omega. 2020 Sep 14;5(38):24179-24185. doi: 10.1021/acsomega.0c01445. eCollection 2020 Sep 29.

DOI:10.1021/acsomega.0c01445

PMID:33015433

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7528180/

Abstract

The adsorption of acetonitrile (CHCN) on Si(111)-(7 × 7) at a room temperature has been investigated using scanning tunneling microscopy (STM) and first-principles calculations. The site-specific information on adsorption enables us to understand the site-by-site and step-by-step adsorption mechanism. From theoretical simulations, the most stable configuration of CHCN on Si(111)-(7 × 7) is found to be a molecularly chemisorbed CHCN with the carbon and nitrogen atoms of CN bonded to the rest atom and adatom on the Si surface, respectively. Some chemisorption-induced features in the STM topographic image are assigned based on the theoretical calculations.

摘要

利用扫描隧道显微镜（STM）和第一性原理计算，研究了室温下乙腈（CHCN）在Si(111)-(7×7)表面的吸附情况。吸附的位点特异性信息使我们能够理解逐位点和逐步的吸附机制。通过理论模拟发现，CHCN在Si(111)-(7×7)表面最稳定的构型是分子化学吸附的CHCN，其中CN基团的碳原子和氮原子分别与硅表面的剩余原子和吸附原子键合。基于理论计算，确定了STM形貌图像中一些化学吸附诱导的特征。