期刊
ZEITSCHRIFT FUR KRISTALLOGRAPHIE
卷 224, 期 5-6, 页码 241-250出版社
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.2009.1144
关键词
Layered materials; Hydroxides; Clays; ab initio modeling; CRYSTAL code
资金
- MIUR [2006032335_005, 200755ZKR3_004]
- Regione Piemonte (Bando ricerca scientifica Piemonte 2004, Settore: Nanotecnologie e nanoscienze, Materiali nanostrutturati biocompatibili per applicazioni biomediche)
- SEP-CONACYT [46983]
Ab initio simulations play an increasingly relevant role in the study of layered materials. Here we give an overview of the capabilities of modeling tools as applied to the characterization of simple layered hydroxides (e.g. alkali metal and aluminum hydroxides) and clays (e.g. kaolinite and lizardite). In particular, applications of the CRYSTAL code, in the study of such systems, are discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据