First-principles study of the thermally induced polymerization of cyclopentasilane

Phan Viet Dung; Pham Tien Lam; Nguyen Dinh Duc; Ayumu Sugiyama; Tatsuya Shimoda; Dam Hieu Chi

doi:10.1016/j.commatsci.2010.02.042

First-principles study of the thermally induced polymerization of cyclopentasilane

Phan Viet Dung, Pham Tien Lam, Nguyen Dinh Duc, Ayumu Sugiyama, Tatsuya Shimoda, Dam Hieu Chi

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The molecular structures and vibration modes of cyclopentasilane (Si ₅H₁₀) have been examined by employing ab initio and density-functional methods. Three different structures of Si₅H ₁₀ with different symmetries are analyzed, and the results show that the envelope (C_s) and the twist (C₂) forms have similar energies and that the planar form (D_5h) is about 50 meV less stable than the C_s and C₂ forms. The ring-open reaction of Si₅H₁₀ is investigated in detail by using the first-principles molecular-dynamics simulation for screening the reaction pathways. The formation of Si-H-Si is found to play an important role in the ring-open reaction.

Original language	English
Pages (from-to)	S21-S24
Journal	Computational Materials Science
Volume	49
Issue number	1 SUPPL.
DOIs	https://doi.org/10.1016/j.commatsci.2010.02.042
Publication status	Published - 2010
Externally published	Yes

Keywords

Cyclopentasilane
First-principle calculation
Polymerization

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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10.1016/j.commatsci.2010.02.042

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@article{a62c1cc96a304fc1b9f94c83b96d9bcf,

title = "First-principles study of the thermally induced polymerization of cyclopentasilane",

abstract = "The molecular structures and vibration modes of cyclopentasilane (Si 5H10) have been examined by employing ab initio and density-functional methods. Three different structures of Si5H 10 with different symmetries are analyzed, and the results show that the envelope (Cs) and the twist (C2) forms have similar energies and that the planar form (D5h) is about 50 meV less stable than the Cs and C2 forms. The ring-open reaction of Si5H10 is investigated in detail by using the first-principles molecular-dynamics simulation for screening the reaction pathways. The formation of Si-H-Si is found to play an important role in the ring-open reaction.",

keywords = "Cyclopentasilane, First-principle calculation, Polymerization",

author = "Dung, {Phan Viet} and Lam, {Pham Tien} and Duc, {Nguyen Dinh} and Ayumu Sugiyama and Tatsuya Shimoda and Chi, {Dam Hieu}",

note = "Funding Information: This research was partly supported by the Special Coordination Funds for Promoting Science and Technology commissioned by the MEXT, Japan, by the Special project QGTD.08.09 commissioned by the Vietnam National University, Hanoi, and by the Fundamental Research Project 103.01.77.09 commissioned by NAFOSTED, Vietnam. ",

year = "2010",

doi = "10.1016/j.commatsci.2010.02.042",

language = "English",

volume = "49",

pages = "S21--S24",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

number = "1 SUPPL.",

}

TY - JOUR

T1 - First-principles study of the thermally induced polymerization of cyclopentasilane

AU - Dung, Phan Viet

AU - Lam, Pham Tien

AU - Duc, Nguyen Dinh

AU - Sugiyama, Ayumu

AU - Shimoda, Tatsuya

AU - Chi, Dam Hieu

N1 - Funding Information: This research was partly supported by the Special Coordination Funds for Promoting Science and Technology commissioned by the MEXT, Japan, by the Special project QGTD.08.09 commissioned by the Vietnam National University, Hanoi, and by the Fundamental Research Project 103.01.77.09 commissioned by NAFOSTED, Vietnam.

PY - 2010

Y1 - 2010

N2 - The molecular structures and vibration modes of cyclopentasilane (Si 5H10) have been examined by employing ab initio and density-functional methods. Three different structures of Si5H 10 with different symmetries are analyzed, and the results show that the envelope (Cs) and the twist (C2) forms have similar energies and that the planar form (D5h) is about 50 meV less stable than the Cs and C2 forms. The ring-open reaction of Si5H10 is investigated in detail by using the first-principles molecular-dynamics simulation for screening the reaction pathways. The formation of Si-H-Si is found to play an important role in the ring-open reaction.

AB - The molecular structures and vibration modes of cyclopentasilane (Si 5H10) have been examined by employing ab initio and density-functional methods. Three different structures of Si5H 10 with different symmetries are analyzed, and the results show that the envelope (Cs) and the twist (C2) forms have similar energies and that the planar form (D5h) is about 50 meV less stable than the Cs and C2 forms. The ring-open reaction of Si5H10 is investigated in detail by using the first-principles molecular-dynamics simulation for screening the reaction pathways. The formation of Si-H-Si is found to play an important role in the ring-open reaction.

KW - Cyclopentasilane

KW - First-principle calculation

KW - Polymerization

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U2 - 10.1016/j.commatsci.2010.02.042

DO - 10.1016/j.commatsci.2010.02.042

M3 - Article

AN - SCOPUS:77955417916

SN - 0927-0256

VL - 49

SP - S21-S24

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1 SUPPL.

ER -

First-principles study of the thermally induced polymerization of cyclopentasilane

Abstract

Keywords

ASJC Scopus subject areas

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