铅铁团簇的计算机模拟计算  

Research progress of lead-iron clusters

作　　者：王文静 邓勇[1] 王红玉 WANG Wen-jing;DENG Yong;WANG Hong-yu(Faculty of Metallurgical and Energy Engineering,Kunming University of Science and Technology,Kunming 650500,China)

机构地区：[1]昆明理工大学冶金与能源工程学院,昆明650093

出　　处：《矿冶》2021年第5期85-90,共6页Mining And Metallurgy

基　　金：国家自然科学基金资助项目(51904132)。

摘　　要：铁作为著名的磁性材料及应用广范的催化材料,铁团簇已经在实验和理论上被研究了多年。铅具有高导热性、化学惰性以及高沸点等特点,且作为目前我国应用最广的铅酸电池的主要材料,铅团簇的理论研究也一直是一个热点。随着计算机运行速度以及计算机模拟技术的发展,应用密度泛函理论对其结构以及电子性质的研究日益增多。为了研究铅铁合金团簇的内部结构,探明铅与铁间相互作用的机理,进一步提高铅铁合金团簇的稳定性,综述了近年来国内外应用密度泛函理对铅铁团簇的研究现状,同时重点介绍了铅与铁单原子团簇目前的研究进展,旨在为研究铅铁合金团簇间的相互作用行为提供理论依据。As a famous magnetic materials and widely applied of catalytic materials,iron clusters have been experimentally and theoretically studied for many years.Lead has the characteristics of high thermal conductivity,chemical inertness,high boiling point and other excellent properties.As the main material of lead-acid batteries in our country,the theoretical research of lead clusters has always been a hot spot.With the development of computer operating speed and simulation technology,the research on its structure and electronic properties by density functional theory is increasing.In order to study the internal structure of the lead-iron alloy clusters,ascertain the mechanism of interaction between lead and iron,and further improve the stability of the lead-iron alloy clusters,the recent domestic and foreign application of density functional theory on the lead-iron clusters are briefly reviewed while the progress of lead and iron single-atom clusters is introduced.It aims to provide a theoretical basis for the study of the interaction between behavior of lead-iron alloy clusters.

关 键 词：合金团簇 铅团簇 铁团簇 密度泛函理论 

分 类 号：O641.1[理学—物理化学]