高等学校化学学报
高等學校化學學報
고등학교화학학보
Chemical Journal of Chinese Universities
2015年
11期
2081-2086
,共6页
张文华%殷迪%卢宁%李震宇%杨金龙
張文華%慇迪%盧寧%李震宇%楊金龍
장문화%은적%로저%리진우%양금룡
计算谱学%石墨烯氧化物%结构表征
計算譜學%石墨烯氧化物%結構錶徵
계산보학%석묵희양화물%결구표정
Computational spectroscopy%Graphene oxide%Structure characterization
从理论上对材料结构进行表征一般是基于第一性原理电子结构计算对可能的结构模型进行能量分析,从而得到材料的基态构型。而经过复杂路径合成的纳米材料并不总是处于基态能量构型。因此,对可能的结构模型进行计算谱学模拟,然后直接与实验谱图对比,可以提供更为可靠的结构信息。本文简单介绍了谱学模拟的理论背景,以石墨烯氧化物为例展示了计算谱学在复杂纳米材料结构表征中的关键作用。
從理論上對材料結構進行錶徵一般是基于第一性原理電子結構計算對可能的結構模型進行能量分析,從而得到材料的基態構型。而經過複雜路徑閤成的納米材料併不總是處于基態能量構型。因此,對可能的結構模型進行計算譜學模擬,然後直接與實驗譜圖對比,可以提供更為可靠的結構信息。本文簡單介紹瞭譜學模擬的理論揹景,以石墨烯氧化物為例展示瞭計算譜學在複雜納米材料結構錶徵中的關鍵作用。
종이론상대재료결구진행표정일반시기우제일성원리전자결구계산대가능적결구모형진행능량분석,종이득도재료적기태구형。이경과복잡로경합성적납미재료병불총시처우기태능량구형。인차,대가능적결구모형진행계산보학모의,연후직접여실험보도대비,가이제공경위가고적결구신식。본문간단개소료보학모의적이론배경,이석묵희양화물위례전시료계산보학재복잡납미재료결구표정중적관건작용。
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 back-ground of spectrum simulation, focusing on infrared( IR) spectroscopy, Raman spectroscopy, optical absorption,nu-clear 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.