Theoretical study on the structure and stability of Si5X (X = Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl) clusters

被引：0
|
作者：
Zhang, H
Sun, RA [1 ]
Li, N
Yan, J
机构：
[1] Liaoning Normal Univ, Sch Chem & Chem Engn, Dalian 116029, Peoples R China
[2] Anshan Normal Univ, Hlth Sch, Anshan 114004, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2006年 / 25卷 / 03期
关键词：
Si clusters; theoretical study; DFT theory;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional theory B3LYP/6-311G* method was used in the geometry optimization and frequency calculation on Si5X (X = Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl) clusters. The influence of the doped second and third period element impurities on the structure and stability of Si5X clusters with C-2v symmetry has been investigated, and the thermal stability and dynamic activity have also been discussed.
引用
收藏
页码：279 / 284
页数：6
相关论文
共 50 条
  • [1] Theoretical Study on the Structure and Stability of Si5X （X = Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl） Clusters
    张宏
    孙仁安
    李纳
    阎杰
    Chinese Journal of Structural Chemistry, 2006, (03) : 279 - 284
  • [2] TheoreticalStudyontheStructureandStabilityofSi5X（X=Li,Be,B,C,N,O,F,Na,Mg,Al,Si,P,S,Cl）Clusters
    张宏
    孙仁安
    李纳
    阎杰
    结构化学, 2006, (03) : 279 - 284
  • [3] Theoretical study on the structure and stability of Si4X(X = Li, Be, B, C, N, O, F) clusters
    Sun, RA
    Li, N
    Zhang, X
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (12) : 1383 - 1387
  • [4] Theoretical Study on the Structure and Stability of Si4X （X = Li, Be, B, C, N, O, F） Clusters
    SUN Ren-An② LI Na ZHANG Xu (College of Chemistry and Chemical Engineering
    结构化学, 2004, (12) : 1383 - 1387
  • [5] Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
    Hu, Yanfei
    Ji, Guangfu
    Yao, Yachuan
    Yuan, Jiaonan
    Xu, Weisen
    MATERIALS, 2018, 11 (04)
  • [6] Theoretical studies on geometry of cluster Si4X (X = C, N, O, Si, P, S)
    Sun, RA
    Zhang, X
    Yan, J
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (09) : 1083 - 1088
  • [7] Stability of X4Yq24(X = C, Si;Y = B,Al, C, Si, N, P;q = 4 to 4) and C28X4(X = H, F, Cl, Br, I)
    Journal of Molecular Structure, 392 (1-3):
  • [8] Stability of X4Y24q (X=C, Si; Y=B, Al, C, Si, N, P; q=-4 to 4) and C28X4 (X=H, F, Cl, Br, I)
    Zhong, SJ
    Liu, CW
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 392 : 125 - 136
  • [9] Saturated N,X-Heterocyclic Carbenes (X=N, O, S, P, Si, C, and B): Stability, Nucleophilicity, and Basicity
    Department of Chemistry, Karaj Branch, Islamic Azad University, PO Box 31485-313, Karaj, Iran
    不详
    不详
    OH
    43210, United States
    不详
    Aust. J. Chem., 9 (1438-1445):
  • [10] Saturated N, X-Heterocyclic Carbenes (X = N, O, S, P, Si, C, and B): Stability, Nucleophilicity, and Basicity
    Azizi, Zahra
    Ghambarian, Mehdi
    Rezaei, Mohammad A.
    Ghashghaee, Mohammad
    AUSTRALIAN JOURNAL OF CHEMISTRY, 2015, 68 (09) : 1438 - 1445
12345