{ital Ab} {ital initio} molecular-dynamics study of the stability and optical properties of ultrasmall III-V hydrogenated clusters

Journal Article · Tue Aug 15 00:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.5851· OSTI ID:112975

Buda, F ^[1]; Fasolino, A ^[2]

---

1. Istituto Nazionale per la Fisica della Materia, Laboratorio Forum, Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa (Italy)
2. Istituto Nazionale per la Fisica della Materia, Dipartimento di Fisica, Universita di Modena, Via Campi 213/A, I-41100 Modena (Italy)

We present an {ital ab} {ital initio} molecular-dynamics study of III-V hydrogenated microclusters with the purpose of identifying stable and optically active structures suitable for inclusion in zeolite cages. We find that the most stable and optically active clusters are distorted tetrahedral structures with a majority of atoms of group V. Cubic clusters show unexpected structural stability, but with negligible matrix element for optical transitions close to the energy gap. Our results are compatible with existing experimental data.

• OSTI ID: 112975
• Journal Information: Physical Review, B: Condensed Matter, Vol. 52, Issue 8; Other Information: PBD: 15 Aug 1995
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
SEMICONDUCTOR MATERIALS
SOLID CLUSTERS
ELECTRONIC STRUCTURE
HYDROGEN ADDITIONS
OPTICAL PROPERTIES
ENERGY-LEVEL TRANSITIONS
STABILITY
MATRIX ELEMENTS