Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: Dewei Chen Christopher Copeland D Majumdar Szczepan Roszak Jerzy Leszczynski
Publish Date: 2017/01/18
Volume: 28, Issue: 2, Pages: 379-389
Abstract
Functionalized graphene – metal nanoconjugates are used as Raman probes in recent years for trace level identification of materials having specific Raman active modes In the present paper model Raman probes were modeled through conjugation of Au4 and Ag4 clusters with functionalized graphene systems In silico models of functionalized 55graphene sheets were designed at the density functional theory DFT level through attachments of epoxy OH and –NHCH32SH/CONHCH32SH groups Model Raman probes were designed through attachment of Au4 and Ag4 clusters to the functional sites Full geometry optimizations followed by vibrational analysis were carried out to ensure that the designed Raman probes have acceptable geometric characteristics to attach Ramanactive molecules to the metal site Pyridine was used as a test system to investigate the functionality of such model Raman probes through attachment with the metal clusters It was observed that the chemical effects due to such attachments increase the Raman intensities RI of specific Raman modes of pyridine inplane symmetric bending 1040 cm1 and asymmetric stretchbend 1634 cm1 which are too weak in the isolated molecule Furthermore the suggested in silico system could provide an important model for basic understanding of RIenhancements of molecules through increase of the size of the metal clusters as the observed enhancement was found to be dependent on the polarizability of the metal clusters attached to the molecule of interestThe authors acknowledge the support of NSF CREST No HRD0833178 PREM No DMR1205194 and REU No NSF1461143 grants One of the authors SR acknowledges the financial support by a statutory activity subsidy from Polish Ministry of Science and Technology of Higher Education for the Faculty of Chemistry of Wroclaw University of Science and Technology and NCN grant no UMO2013/09/B/ST4/00097 We also thank the Mississippi Center for Supercomputing Research and the Wroclaw Centre for Networking and Supercomputing
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