Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite

机译：石墨中原子和分子氢吸附的从头算模型

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Ab-initio electronic structure calculations have been used to evaluate the binding energy of atomic and molecular hydrogen to graphite lattice detects. Results show that graphite defects (Stone-Wales, vacancy) are preferred binding sites with respect to regular lattice sites. We find that molecular hydrogen can be physisorbed between the graphite planes, but cannot diffuse across a graphitic plane.

机译：从头算电子结构计算已用于评估原子和分子氢与石墨晶格检测的结合能。结果表明，相对于规则晶格位点，石墨缺陷（Stone-Wales，空位）是优选的结合位点。我们发现分子氢可以在石墨平面之间被物理吸附，但是不能扩散穿过石墨平面。

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《Symposium on Advances in Materials Theory and Modeling―Bridging Over Multiple-Length and Time Scales, Apr 16-20, 2001, San Francisco, California》|2001年|p.AA4.7.1-7.6|共6页
会议地点 San Francisco CA(US);San Francisco CA(US)
作者
Sara Letardi; Massimo Celino; Fabrizio Cleri; Vittorio Rosato; Manuela Volpe;
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作者单位

Ente Nazionale per le Nuove Tecnologie, Energia e Ambiente (ENEA), Centro Ricerche Casaccia, HPCN Project, C.P. 2400, I-00100 Roma, Italy;

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原文格式 PDF
正文语种 eng
中图分类无线电电子学、电信技术;
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Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite

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