Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters

Z. M. Khakimov; P. L. Tereshchuk; N. T. Sulaymanov; F. T. Umarova; A. P. Mukhtarov; M. T. Swihart

doi:10.1149/1.2408922

Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters

Z. M. Khakimov
, P. L. Tereshchuk
, N. T. Sulaymanov
, F. T. Umarova
, A. P. Mukhtarov
, M. T. Swihart

Department of Chemical and Biological Engineering

Academy of Sciences of the Republic of Uzbekistan

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

Bare silicon clusters with non-diamond and diamond-core structures, as well as silicon-hydrogen clusters, were simulated using a recently developed non-conventional tight-binding molecular-dynamics method. In the range of cluster sizes considered (≤ 71 atoms), clusters with a diamond core were found to be energetically unfavorable compared to representative non-diamond clusters from a regular, one-dimensional growth pattern, proposed by the authors. It is shown that the method used here can reproduce the results of high-level ab initio methods including multi-level multistep methods such as G3/B3LYP. copyright The Electrochemical Society.

Original language	English
Title of host publication	Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3
Publisher	Electrochemical Society Inc.
Pages	279-287
Number of pages	9
Edition	7
ISBN (Print)	9781566775182
DOIs	https://doi.org/10.1149/1.2408922
State	Published - 2006
Event	Electrochemical Society Inc, High Temperature Materials Division - Denver, CO, United States Duration: May 7 2006 → May 12 2006

Publication series

Name	ECS Transactions
Number	7
Volume	2
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Conference

Conference	Electrochemical Society Inc, High Temperature Materials Division
Country/Territory	United States
City	Denver, CO
Period	05/7/06 → 05/12/06

Access to Document

10.1149/1.2408922

Cite this

Khakimov, Z. M., Tereshchuk, P. L., Sulaymanov, N. T., Umarova, F. T., Mukhtarov, A. P., & Swihart, M. T. (2006). Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters. In Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3 (7 ed., pp. 279-287). (ECS Transactions; Vol. 2, No. 7). Electrochemical Society Inc.. https://doi.org/10.1149/1.2408922

@inproceedings{2afd5af170a540fbbe3e3873bb617830,

title = "Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters",

abstract = "Bare silicon clusters with non-diamond and diamond-core structures, as well as silicon-hydrogen clusters, were simulated using a recently developed non-conventional tight-binding molecular-dynamics method. In the range of cluster sizes considered (≤ 71 atoms), clusters with a diamond core were found to be energetically unfavorable compared to representative non-diamond clusters from a regular, one-dimensional growth pattern, proposed by the authors. It is shown that the method used here can reproduce the results of high-level ab initio methods including multi-level multistep methods such as G3/B3LYP. copyright The Electrochemical Society.",

author = "Khakimov, \{Z. M.\} and Tereshchuk, \{P. L.\} and Sulaymanov, \{N. T.\} and Umarova, \{F. T.\} and Mukhtarov, \{A. P.\} and Swihart, \{M. T.\}",

year = "2006",

doi = "10.1149/1.2408922",

language = "English",

isbn = "9781566775182",

series = "ECS Transactions",

publisher = "Electrochemical Society Inc.",

number = "7",

pages = "279--287",

booktitle = "Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3",

address = "United States",

edition = "7",

note = "Electrochemical Society Inc, High Temperature Materials Division ; Conference date: 07-05-2006 Through 12-05-2006",

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Khakimov, ZM, Tereshchuk, PL, Sulaymanov, NT, Umarova, FT, Mukhtarov, AP & Swihart, MT 2006, Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters. in Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3. 7 edn, ECS Transactions, no. 7, vol. 2, Electrochemical Society Inc., pp. 279-287, Electrochemical Society Inc, High Temperature Materials Division, Denver, CO, United States, 05/7/06. https://doi.org/10.1149/1.2408922

Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters. / Khakimov, Z. M.; Tereshchuk, P. L.; Sulaymanov, N. T. et al.
Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3. 7. ed. Electrochemical Society Inc., 2006. p. 279-287 (ECS Transactions; Vol. 2, No. 7).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Khakimov, Z. M.

AU - Tereshchuk, P. L.

AU - Sulaymanov, N. T.

AU - Umarova, F. T.

AU - Mukhtarov, A. P.

AU - Swihart, M. T.

PY - 2006

Y1 - 2006

N2 - Bare silicon clusters with non-diamond and diamond-core structures, as well as silicon-hydrogen clusters, were simulated using a recently developed non-conventional tight-binding molecular-dynamics method. In the range of cluster sizes considered (≤ 71 atoms), clusters with a diamond core were found to be energetically unfavorable compared to representative non-diamond clusters from a regular, one-dimensional growth pattern, proposed by the authors. It is shown that the method used here can reproduce the results of high-level ab initio methods including multi-level multistep methods such as G3/B3LYP. copyright The Electrochemical Society.

AB - Bare silicon clusters with non-diamond and diamond-core structures, as well as silicon-hydrogen clusters, were simulated using a recently developed non-conventional tight-binding molecular-dynamics method. In the range of cluster sizes considered (≤ 71 atoms), clusters with a diamond core were found to be energetically unfavorable compared to representative non-diamond clusters from a regular, one-dimensional growth pattern, proposed by the authors. It is shown that the method used here can reproduce the results of high-level ab initio methods including multi-level multistep methods such as G3/B3LYP. copyright The Electrochemical Society.

UR - https://www.scopus.com/pages/publications/40249090383

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M3 - Conference contribution

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SN - 9781566775182

T3 - ECS Transactions

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BT - Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3

PB - Electrochemical Society Inc.

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ER -

Khakimov ZM, Tereshchuk PL, Sulaymanov NT, Umarova FT, Mukhtarov AP, Swihart MT. Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters. In Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Processing 3. 7 ed. Electrochemical Society Inc. 2006. p. 279-287. (ECS Transactions; 7). doi: 10.1149/1.2408922

Non-conventional tight-binding molecular dynamics simulation of bare silicon and silicon-hydrogen clusters

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