An ab initio Study on the Structural and Bonding Properties of Li2Si3O7

作者：Xu Lian-Jun; Wu Wei-Dong; Kwan Wing-Keung; Zhang Hong^*

来源：Chinese Journal of Structural Chemistry, 2010, 29(3): 414-420.

• lithium trisilicate
• crystal structure
• electronic property

A theoretical study on the structural and electronic properties of Li2Si3O7 is performed by using density functional theory (DFT) method. The molecular structure of the crystal and two kinds of [[SiO4]-tetrahedra with different number of non-bridging oxygen (Q(n)) are analyzed. The structure of crystal Li2Si3O7 can be considered as a framework of corner-sharing tetrahedra. From the band structure (BS), total density of state (TDOS) and projected density of state (PDOS) of the crystal, the structures of Q(3) Q(4), and LiO4 tetrahedra as well as their bonding characters are presented. For lithium trisilicate, we find the bond cation-NBO (nonbridging oxygen and oxygen atoms bonding to one silicon atom only) is stronger than the bond cation-BO (bridging oxygen and oxygen atoms bonding to two silicon atoms). By analyzing the ionicity of two different types of bonds of silicon-oxygen according to the Mulliken population analysis, we also find that the Si-NBO bonds have higher ionicity than Si-BO for crystalline lithium trisilicate, which agrees with other lithium silicates.

• 出版日期2010
• 单位四川大学; 中国工程物理研究院激光聚变研究中心; 中国工程物理研究院; 香港中文大学