Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results

被引：16

作者：

Catellani, Alessandra ^{[1
]}

Calzolari, Arrigo ^{[2
]}

机构：

[1] CNR IMEM, I-43100 Parma, Italy

[2] CNR NANO Ist Nanosci, Ctr S3, I-41125 Modena, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 01期

关键词：

CUBIC SIC SURFACES; REDUCTION; BENZENE;

D O I：

10.1021/jp209072n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate molecular sensitization of the nonpolar SiC(110) surface by means of density functional simulations. We focus on aromatic fragments up to a full porphyrin molecule, in view of potential application in biosensors and devices. Our results reveal a relatively low affinity between aromatic rings and the surface, even when dispersion forces are explicitly taken into account. The unique important difference is the pyrrole ring: pyrrole is found to experience an exothermic reaction that leads to stable hybrid interfaces. We propose different experimental techniques to compare with our theoretical predictions.

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收藏

页码：886 / 892

页数：7

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