摘要
利用C60晶体的升华焓、晶胞参数等性质,得到C60分子间相互作用的Morse势函数,其解析表达式为u(r)=30.05exp犤-24.96(r-1.005)犦-60.10exp犤-12.48(r-1.005)犦采用该作用势研究了C60及其晶体的一些性质,如计算得到C60晶体(100)面的表面能为7.46×10-2J·m-2,在650～4500K温度范围内计算了C60分子的第二维里系数,研究了C60面心立方晶体的晶格振动,并计算得到了晶格振动的态密度分布,还利用该作用势研究了不同晶型时C60晶体的稳定性.
The Morse's type interaction potent ial between two C 60 molecules has been obtained accordi ng to the properties of FCC C 60 crystal,such as heat of sublimation,lattice constants,and so on.The ex p ression is as follows:u(r)=30.05exp-24.96(r-1.005)-60.10exp-12.48(r-1.005)Using the Morse's type interaction p otential,energy of surface of (100)plane has been calculated,the value is7.46×10-2 J·m-2 .The second virial coefficients ha v e been obtained from the potential in the range of 650to4500K(Table 2 ).Lattice vibration has been studied(Fig.2),distribution of state-densit ies o f FCC C 60 lattice vibrations has been gained(Fig.3)based on the potential.Stability of C 60 crystal at different crystal structure s has also discussed here.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2002年第11期967-972,共6页
Acta Physico-Chimica Sinica
基金
山东省自然科学基金(Y2000B05)
