摘要
采用Rosato-Guillope-Legrand多体势分子动力学方法,模拟了(40,0)纳米碳管中及自由状态下Ni534原子团簇的形态与熔化特性,并对其差异进行了讨论。研究表明,温度T=300 K时,碳管中及自由状态下的Ni534都具有晶体特征,但碳管中Ni534团簇的形态为与碳管同轴的单壁Ni管,而自由Ni534团簇为近似球形;碳管中Ni534团簇的熔点在900 K以上,而自由Ni534 团簇的熔点为696 K左右。
By the MD method of the Rosato-Guillope-Legrand multi-body potential function, conformations and melting characteristics of Ni534 cluster, free and imprisoned in a （40,0） carbon nanotube, were simulated and compared. It is found that, （ 1 ）at the temperature of 300 K, the Ni534 cluster imprisoned in the （40,0） carbon tube exists with the conformation of simple-walled Ni tube, and the free one is of a three-dimensional sphere, and （2） the free Ni534 cluster melts at the temperature of 693 K, and the one imprisoned in the carbon tube has the melting point of 900 K above. The relative results in the paper are very beneficial for people to further cognize the thermodynamic behaviors of atom cluster imprisoned in carbon nano-tubes.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第8期613-616,共4页
Computers and Applied Chemistry
关键词
纳米碳管
Ni团簇
分子动力学
熔化
carbon nanotube, Ni cluster, molecular dynamics, conformation, melting
