Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

F. Buda, Guido L. Chiarotti, R. Car, M. Parrinello

Research output: Contribution to journalArticlepeer-review

68 Scopus citations


We have generated a model of hydrogenated amorphous silicon by first-principles molecular dynamics. Our results are in good agreement with the available experimental data and provide new insight into the microscopic structure of this material. The calculation lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters.

Original languageEnglish (US)
Pages (from-to)5908-5911
Number of pages4
JournalPhysical Review B
Issue number11
StatePublished - 1991
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics


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