Theoretical investigation on the structures of silicon and carbon hetero clusters

Hong Wang; Wen Cai Lu; Jiao Sun; Ze Sheng Li; Chia Chung Sun

doi:10.1016/j.cplett.2006.03.031

Theoretical investigation on the structures of silicon and carbon hetero clusters

Hong Wang
, Wen Cai Lu^*
, Jiao Sun
, Ze Sheng Li
, Chia Chung Sun

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

11 引用（Scopus）

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Structures and energies of Si_mC_n clusters (m = 2 - 6, n = 1 - m) have been investigated systematically at MP2/6-311G(d) level of theory. Several stable structures of Si₆C_n are predicted for the first time. All the structures show that carbon atoms prefer forming kernels at the center of framework, surrounded by silicon atoms with small coordination number. The strong C{single bond}C bond favored over Si{single bond}C bond determines the structure of Si_mC_n clusters. The binding energies show that the systems with the ratio of Si:C=1:1 have the larger stability compared to the Si-rich hetero systems.

源语言	英语
页（从-至）	87-93
页数	7
期刊	Chemical Physics Letters
卷	423
期	1-3
DOI	https://doi.org/10.1016/j.cplett.2006.03.031
出版状态	已出版 - 20 5月 2006
已对外发布	是

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title = "Theoretical investigation on the structures of silicon and carbon hetero clusters",

abstract = "Structures and energies of SimCn clusters (m = 2 - 6, n = 1 - m) have been investigated systematically at MP2/6-311G(d) level of theory. Several stable structures of Si6Cn are predicted for the first time. All the structures show that carbon atoms prefer forming kernels at the center of framework, surrounded by silicon atoms with small coordination number. The strong C\{single bond\}C bond favored over Si\{single bond\}C bond determines the structure of SimCn clusters. The binding energies show that the systems with the ratio of Si:C=1:1 have the larger stability compared to the Si-rich hetero systems.",

author = "Hong Wang and Lu, \{Wen Cai\} and Jiao Sun and Li, \{Ze Sheng\} and Sun, \{Chia Chung\}",

year = "2006",

month = may,

day = "20",

doi = "10.1016/j.cplett.2006.03.031",

language = "English",

volume = "423",

pages = "87--93",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Theoretical investigation on the structures of silicon and carbon hetero clusters

AU - Wang, Hong

AU - Lu, Wen Cai

AU - Sun, Jiao

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2006/5/20

Y1 - 2006/5/20

N2 - Structures and energies of SimCn clusters (m = 2 - 6, n = 1 - m) have been investigated systematically at MP2/6-311G(d) level of theory. Several stable structures of Si6Cn are predicted for the first time. All the structures show that carbon atoms prefer forming kernels at the center of framework, surrounded by silicon atoms with small coordination number. The strong C{single bond}C bond favored over Si{single bond}C bond determines the structure of SimCn clusters. The binding energies show that the systems with the ratio of Si:C=1:1 have the larger stability compared to the Si-rich hetero systems.

AB - Structures and energies of SimCn clusters (m = 2 - 6, n = 1 - m) have been investigated systematically at MP2/6-311G(d) level of theory. Several stable structures of Si6Cn are predicted for the first time. All the structures show that carbon atoms prefer forming kernels at the center of framework, surrounded by silicon atoms with small coordination number. The strong C{single bond}C bond favored over Si{single bond}C bond determines the structure of SimCn clusters. The binding energies show that the systems with the ratio of Si:C=1:1 have the larger stability compared to the Si-rich hetero systems.

UR - https://www.scopus.com/pages/publications/33646189797

U2 - 10.1016/j.cplett.2006.03.031

DO - 10.1016/j.cplett.2006.03.031

M3 - Article

AN - SCOPUS:33646189797

SN - 0009-2614

VL - 423

SP - 87

EP - 93

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Theoretical investigation on the structures of silicon and carbon hetero clusters

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