Atomic structure of Pd-intercalated graphite by high-resolution electron microscopy and first principles calculations

被引：4

作者：

Oku, T

Sun, Q

Wang, DS

Wang, Q

Kawazoe, Y

Schmid, G

Suganuma, K

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Ibaraki, Osaka 5670047, Japan

[2] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[3] Univ Essen Gesamthsch, Inst Anorgan Chem, D-4300 Essen, Germany

来源：

MATERIALS TRANSACTIONS JIM | 1999年 / 40卷 / 11期

关键词：

high-resolution electron microscopy; graphite intercalation compound; image simulation; first principles; pseudopotential; structure optimization;

D O I：

10.2320/matertrans1989.40.1213

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomic structure of Pd-intercalated graphite is investigated by high-resolution electron microscopy, and a structural model for the Pd intercalation in the graphite {002} planes is proposed. Image calculation based on the model agrees well with the observed HREM image. Structural optimization by nl, initio ultrasoft pseudopotential confirms the stable structure of Pd intercalation, in good agreement with experimental results. The present work indicates that the combination of atomic observation with theoretical calculation is an effective method for determining the atomic structure.

引用

页码：1213 / 1218

页数：6

共 23 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].