Computational Spectroscopy for Structure Characterization of Nanomaterials: a Case Study of Graphene Oxide

doi:10.7503/cjcu20150602

Abstract

Abstract:

Nowadays, first-principles electronic structure calculations can be routinely used to analyze energetics and then to obtain the ground-state structure of a specific material. However, with complicated synthesis routes, nanomaterials are not necessarily always in their thermodynamic ground states. In such situations, computational spectroscopy provides a reliable way for structure characterization. We first briefly introduced the theoretical background of spectrum simulation, focusing on infrared(IR) spectroscopy, Raman spectroscopy, optical absorption,nuclear magnetic resonance(NMR), X-ray photoemission spectroscopy(XPS), and scanning tunneling microscopy/spectroscopy(STM/STS). Then, structure characterization of graphene oxide(GO) was used as an example to demonstrate the power of computational spectroscopy. Comparing experimental spectra with simulated data from diffe-rent candidate structures, we obtained the information about GO structure.It was unambiguously revealed that experimentally obtained GO samples are in a kinetically constrained metastable state instead of the thermodynamic ground state. Based on computational spectroscopic studies, an updated Lerf model for GO structure was proposed.

Key words: Computational spectroscopy, Graphene oxide, Structure characterization

CLC Number:

TrendMD:

ZHANG Wenhua, YIN Di, LU Ning, LI Zhenyu, YANG Jinlong. Computational Spectroscopy for Structure Characterization of Nanomaterials: a Case Study of Graphene Oxide[J]. Chem. J. Chinese Universities, 2015, 36(11): 2081.

Figures/Tables 2

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