Stability of superdense lithium graphite compounds

被引：7
|
作者：
Rabii, S. [1 ]
Guerard, D. [1 ]
机构：
[1] Univ Penn, Dept Elect & Syst Engn, Philadelphia, PA 19104 USA
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2008年 / 69卷 / 5-6期
关键词：
inorganic compounds; ab initio calculations; equations-of-state;
D O I：
10.1016/j.jpcs.2007.10.023
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We have calculated total energies for LiC2 and LiC3, superdense lithium graphite compounds, and have compared the equilibrium parameters with the measured data. Both theory and experiment agree that LiC2 is metastable at ambient pressure. Furthermore, the calculations predict the existence of a stable phase for LiC3 with lattice constants a and c in excellent agreement with the measured values within 2.6% and 1.2%, respectively. However, the calculations cannot reproduce the +/- 0.4 angstrom vertical offset of Li atoms from the plane halfway between the carbon layers. (C) 2007 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1165 / 1167
页数：3
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