TY - JOUR
T1 - Ab initio quantum chemical investigation of several isomers of anionic Si6
AU - Takahashi, Masae
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
This work was supported by two grants (a Grant-In-Aid for Scientific Research (No. 16310080) from the Ministry of Education, Science, Sports, and Culture of Japan; the interdisciplinary research program of Tohoku University).
PY - 2006/2/6
Y1 - 2006/2/6
N2 - Eight isomers (planar hexagon, benzvalene, Dewar benzene, triangular prismane, bicyclopropenyl, octahedron, chair form, and twist boat form) of Si6, Si62-, Si64-, and Si66-, have been searched for by the MP2 and B3LYP electronic structure calculations. Totally 14 isomers were found: two Si6, six Si62-, five Si64-, and one Si66-. Two of them are different from the eight isomers: deformed triangle Si62-; pentagonal pyramidal Si64-. We discovered that the predicted stable shapes of Si62-, Si64-, and Si66- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with Wade rule.
AB - Eight isomers (planar hexagon, benzvalene, Dewar benzene, triangular prismane, bicyclopropenyl, octahedron, chair form, and twist boat form) of Si6, Si62-, Si64-, and Si66-, have been searched for by the MP2 and B3LYP electronic structure calculations. Totally 14 isomers were found: two Si6, six Si62-, five Si64-, and one Si66-. Two of them are different from the eight isomers: deformed triangle Si62-; pentagonal pyramidal Si64-. We discovered that the predicted stable shapes of Si62-, Si64-, and Si66- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with Wade rule.
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U2 - 10.1016/j.cplett.2005.11.022
DO - 10.1016/j.cplett.2005.11.022
M3 - Article
AN - SCOPUS:31044450561
SN - 0009-2614
VL - 418
SP - 475
EP - 480
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -