氟化石墨红外谱图的量子化学模拟  

Theoretical Simulation of Infrared Spectroscopy of Graphite Fluorides

作　　者：卢嘉春[1] 黄萍[1] 刘志超[1] 方荃[1] 朱敏华[1] 

机构地区：[1]西北核技术研究所,西安市69信箱14分箱710024

出　　处：《光谱实验室》2012年第6期3872-3874,共3页Chinese Journal of Spectroscopy Laboratory

基　　金：国家科技部863计划项目(2012AA052202)

摘　　要：氟化石墨作为一种高储能材料广泛用于一次锂电池中,氟化石墨材料的微观结构影响其电化学储能性能。以量子化学模拟计算为基础,建立了氟化石墨类材料中微观结构单元与红外谱图特征频率的关系,指出了在氟化石墨类材料中,碳原子以sp2型杂化形式为主与氟原子形成氟碳键,石墨的氟化反应以形成氟碳比为1:1的结构较为有利,是氟化石墨材料中的主要成分。Graphite fluorides, having high specific energy, are in widespread use in primary lithium batteries. The microstructure of graphite fluorides will affect the peculiarity of energy storage. Based on quantum chemical calculation,the relationship between microstructure of graphite fluorides and IR spectroscopy was established. In graphite fluorides material, it was pointed out that both carbon and fluorine bonded together was mainly in forms of hybrid molecular orbital of spz type. The fluorination of graphite was favorable to forming a graphite structure in which the ratio of fluorine to carbon was 1 to 1. And this should be the main component of graphite fluorides.

关 键 词：氟化石墨 红外光谱 量化计算 模拟 

分 类 号：O657.33[理学—分析化学]