Theoretical Studies on the Small Sized Lithium-silicon Clusters SinLi (n=1-10)
Source abstract
Abstract
采用密度泛函理论研究了锂硅团簇Si n Li ( n =1~10)的结构、稳定性和电子性质。计算结果表明锂原子处于硅团簇表面并且位于硅原子的桥位更稳定。Si n Li团簇结合能表明锂原子的嵌入提高了硅团簇的稳定性。另外, 锂原子的结合能说明锂与硅团簇的相互作用随着硅团簇尺寸的减小而增强, 由此得到锂离子电池硅基负极材料嵌锂过程粉末化的一个重要原因。锂硅团簇的电离势、电子亲和势、化学势与能隙均表明Si 4 Li与Si 7 Li更容易失去一个α电子形成阳离子团簇。
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Source: openalex_inverted_index · Quality: short
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OpenAlex topics: History and advancements in chemistry
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