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Title: Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45)

Abstract

Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN - clusters in the size range 20 e N e 45 are reported and discussed. Evidence for a prolate-to-near-spherical shape transition at N 27 is presented. It is shown that the tricapped-trigonal-prism (TTP) structural motif Si9 found in most low-lying clusters SiN -, 9 e N e 19, is replaced or augmented by a series of structural motifs consisting of a bulklike ?adamantane? fragment plus a magic-number cluster (Si6, Si7, Si10) or TTP Si9 in low-lying prolate clusters SiN -, N g 20. For 28 e N e 45, almost all low-lying near-spherical clusters SiN -adopt ?stuffed-cage?-like structures where the cages are homologous to carbon fullerenes in the sense that they are composed of only five- and six-membered rings. However the arrangement of the ?stuffing? atoms is not yet diamondlike.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
877556
Report Number(s):
PNNL-SA-48670
Journal ID: ISSN 1089-5639; JPCAFH; 6698; KC0301020; TRN: US200608%%417
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory; Journal Volume: 110; Journal Issue: 3
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SILICON NITRIDES; ATOMIC CLUSTERS; PHOTOELECTRON SPECTROSCOPY; MORPHOLOGY; Environmental Molecular Sciences Laboratory

Citation Formats

Bai, Jaeil, Cui, Lifeng, Wang, Jin, Yoo, Soohaeng, Li, Xi, Jellinek, Julius, Koehler, Christa, Frauenheim, Thomas, Wang, Lai S., and Zeng, Xiao Cheng. Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45). United States: N. p., 2006. Web. doi:10.1021/jp055874s.
Bai, Jaeil, Cui, Lifeng, Wang, Jin, Yoo, Soohaeng, Li, Xi, Jellinek, Julius, Koehler, Christa, Frauenheim, Thomas, Wang, Lai S., & Zeng, Xiao Cheng. Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45). United States. doi:10.1021/jp055874s.
Bai, Jaeil, Cui, Lifeng, Wang, Jin, Yoo, Soohaeng, Li, Xi, Jellinek, Julius, Koehler, Christa, Frauenheim, Thomas, Wang, Lai S., and Zeng, Xiao Cheng. Thu . "Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45)". United States. doi:10.1021/jp055874s.
@article{osti_877556,
title = {Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45)},
author = {Bai, Jaeil and Cui, Lifeng and Wang, Jin and Yoo, Soohaeng and Li, Xi and Jellinek, Julius and Koehler, Christa and Frauenheim, Thomas and Wang, Lai S. and Zeng, Xiao Cheng},
abstractNote = {Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN - clusters in the size range 20 e N e 45 are reported and discussed. Evidence for a prolate-to-near-spherical shape transition at N 27 is presented. It is shown that the tricapped-trigonal-prism (TTP) structural motif Si9 found in most low-lying clusters SiN -, 9 e N e 19, is replaced or augmented by a series of structural motifs consisting of a bulklike ?adamantane? fragment plus a magic-number cluster (Si6, Si7, Si10) or TTP Si9 in low-lying prolate clusters SiN -, N g 20. For 28 e N e 45, almost all low-lying near-spherical clusters SiN -adopt ?stuffed-cage?-like structures where the cages are homologous to carbon fullerenes in the sense that they are composed of only five- and six-membered rings. However the arrangement of the ?stuffing? atoms is not yet diamondlike.},
doi = {10.1021/jp055874s},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
number = 3,
volume = 110,
place = {United States},
year = {Thu Jan 26 00:00:00 EST 2006},
month = {Thu Jan 26 00:00:00 EST 2006}
}