Expanded-volume phases of silicon: Zeolites without oxygen
- 1 May 1996
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 53 (17) , 11288-11291
- https://doi.org/10.1103/physrevb.53.11288
Abstract
By reducing the (4;2)-connected regular three-dimensional nets of zeolites to 4-connected nets, we introduce a variety of new expanded structures of elemental Si. An ab initio molecular dynamics method is used to determine the optimized geometries, energetics, and electronic properties of the proposed structures. It is found that Si structures derived from those of group-6 (5-ring) zeolites are particularly low in energy (∼0.1 eV/atom above the ground state) and semiconducting (with band gaps varying ±0.7 eV about the 1.17 eV gap of diamond Si). © 1996 The American Physical Society.Keywords
This publication has 13 references indexed in Scilit:
- Electronic structure approach for complex silicasPhysical Review B, 1995
- Theoretical investigation of alkali-metal doping in Si clathratesPhysical Review B, 1994
- Wide-band-gap Si in open fourfold-coordinated clathrate structuresPhysical Review B, 1994
- Thermochemical study of the stability of frameworks in high silica zeolitesChemistry of Materials, 1993
- Theoretical investigation of random Si-C alloysPhysical Review B, 1993
- Hypothetical Carbon Modifications Derived from Zeolite FrameworksAngewandte Chemie International Edition in English, 1993
- Ab initiomulticenter tight-binding model for molecular-dynamics simulations and other applications in covalent systemsPhysical Review B, 1989
- Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculationsPhysical Review B, 1987
- Theory of static structural properties, crystal stability, and phase transformations: Application to Si and GePhysical Review B, 1982
- Group IV Analogs and High Pressure, High Temperature Synthesis of B2OInorganic Chemistry, 1965