摘要
采用分子动力学方法,对石墨层间Ni500团簇的形态及熔化特性进行了模拟,并与自由状态下Ni500团簇的形态及熔化特性进行了对比。研究表明,①温度T=300 k时,石墨层间Ni团簇的形态呈现为平行于石墨层的多个Ni原子层,自由状态下的Ni团簇呈现为近似球形,两者均具有晶体特征;②自由状态下Ni团簇的熔化为“晶体熔化”,熔点约为740 k;③在300～980 k的升温过程中,石墨层间Ni团簇的形态由多个镍原子层转变为吸附在石墨层内侧的四层镍原子。
By the MD method, conformations and melting characteristics of Ni500 cluster, free and imprisoned between double graphite layers, are simulated and compared. It is found that, （ 1 ） at the temperature of 300 k, the Ni500 cluster imprisoned between the graphite layers exists with the conformation of nine layers of Ni atoms, the free one is of a three-dimensional sphere,and both they have crystalline characters, （2） the free Ni500 cluster melts at the temperature of 740 k, and （3） during the heating from 300 k to 980 k, the configure of the Ni cluster between the graphite layers translates into four layers of Ni atoms from the initial nine layers.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第4期547-550,共4页
Computers and Applied Chemistry
基金
南航大科研创新基金(Y0507-013)资助
关键词
石墨层
镍团簇
分子动力学
形态
熔化
graphite layer, Ni cluster, molecular dynamics, conformation, melting
