Short-range interaction in crystals A(2)BC(60) or A(3)C(60)

作者：Liu, H; Chen, ZZ^*; Peng, JC; Chen, XH

来源：Acta Physico - Chimica Sinica, 2000, 16(1): 41-48.

DOI：10.3866/PKU.WHXB20000109

• A(2)BC(60) or A(3)C(60) crystal
• Lennard-Jones potential
• point-charge model
• cohesive energy
• lattice constant
• bulk modulus

The crystal structure and stability of A(2)BC(60) and A(3)C(60), have been investigated. The Madelung constants, cohesive energies, crystal lattice constants and bulk modulus obtained have been used to study the effect of short-range interaction. The results show that the short-range interactions have a great influence upon the stability of crystal and the octahedral alkali, The calculated results of lattice constants in K3C60, RbK2C60 and CsK2C60 are in agreement with the experimental ones.

• 出版日期2000-1
• 单位中南大学; 湖南大学