Ultralow-density nanocage-based metal-oxide polymorphs

被引：121

作者：

Carrasco, Javier

Illas, Francesc

Bromley, Stefan T. ^{[1
]}

机构：

[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[2] ICREA, Barcelona 08010, Spain

[3] Univ Barcelona, IQTCUB, E-08028 Barcelona, Spain

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 23期

关键词：

D O I：

10.1103/PhysRevLett.99.235502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

For two important metal oxides (MO, M=Mg, Zn) we predict, via accurate electronic structure calculations, that new low-density nanoporous crystalline phases may be accessible via the coalescence of nanocluster building blocks. Specifically, we consider the assembly of cagelike (MO)(12) clusters exhibiting particularly high gas phase stability, leading to new polymorphs with energetic stabilities rivaling (and sometimes higher) than those of known MO polymorphs.

引用

收藏

页数：4

相关论文

共 30 条

[1] Structures and stabilities of CaO and MgO clusters and cluster ions:: An alternative interpretation of the experimental mass spectra [J].

Aguado, A ;

López, JM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (35) :8398-8405

[2] Anomalous size dependence in the melting temperatures of free sodium clusters:: An explanation for the calorimetry experiments -: art. no. 233401 [J].

Aguado, A ;

López, JM .

PHYSICAL REVIEW LETTERS, 2005, 94 (23)

[3] Dynamical effects in the formation of magic cluster structures [J].

Baletto, F ;

Rapallo, A ;

Rossi, G ;

Ferrando, R .

PHYSICAL REVIEW B, 2004, 69 (23) :235421-1

[4] Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth [J].

Bawa, F ;

Panas, I .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (01) :103-108

[5] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].

BIRCH, F .

PHYSICAL REVIEW, 1947, 71 (11) :809-824

[6] High-density phases of ZnO: Structural and compressive parameters [J].

Desgreniers, S .

PHYSICAL REVIEW B, 1998, 58 (21) :14102-14105

[7]

Dutta PK., 2003, HDB ZEOLITE SCI TECH

[8] Chemically feasible hypothetical crystalline networks [J].

Foster, MD ;

Simperler, A ;

Bell, RG ;

Friedrichs, OD ;

Paz, FAA ;

Klinowski, J .

NATURE MATERIALS, 2004, 3 (04) :234-238

[9] Graphitic nanofilms as precursors to wurtzite films: Theory - art. no. 066102 [J].

Freeman, CL ;

Claeyssens, F ;

Allan, NL ;

Harding, JH .

PHYSICAL REVIEW LETTERS, 2006, 96 (06)

[10] Using polarity for engineering oxide nanostructures: Structural phase diagram in free and supported MgO(111) ultrathin films [J].

Goniakowski, J ;

Noguera, C ;

Giordano, L .

PHYSICAL REVIEW LETTERS, 2004, 93 (21) :215702-1