A database of new zeolite-like materials

被引:232
作者
Pophale, Ramdas [1 ,2 ]
Cheeseman, Phillip A. [3 ]
Deem, Michael W. [1 ,2 ]
机构
[1] Rice Univ, Dept Bioengn, Houston, TX 77005 USA
[2] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA
[3] Purdue Univ, Rosen Ctr Adv Comp, W Lafayette, IN 47907 USA
关键词
FRAMEWORKS;
D O I
10.1039/c0cp02255a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of alpha-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/.
引用
收藏
页码:12407 / 12412
页数:6
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