Dynamical Aspects of Lithiation of a Nanosized Silicon Cluster

作者：Okamoto Yasuharu^*

来源：Journal of Physical Chemistry C, 2011, 115(50): 25160-25164.

DOI：10.1021/jp208618p

Lithiation of silicon is attracting significant attention as a key technology in the development of next generation lithium-ion batteries. However, the large volume change associated with the lithiation is a roadblock to the practical use of silicon. First-principles molecular dynamics simulations of a Si(35) cluster surrounded by 160 Li atoms were performed to examine the dynamical aspects of lithiation of the nanosized silicon cluster. Lithium insertion potentials corresponding to lithiation of the Si(35) cluster into Si(35)Li(38), Si(35)Li(48), Si(35)Li(64)., Si(35)Li(73), Si(35)Li(90), and Si(35)Li(102) were in the range of 0.34 to 0.50 V on Li/Li(+) volt scale. The effect of uniform compression of the lithiated cluster on the insertion potential was also examined.

• 出版日期2011-12-22