Periodic cages

被引：12

作者：

Diudea, MV ^{[1
]}

Nagy, CL

Silaghi-Dumitrescu, L

Graovac, A

Janezic, D

Vikic-Topic, D

机构：

[1] Univ Babes Bolyai, Fac Chem & Chem Engn, Cluj Napoca 400084, Romania

[2] Rudjer Boskovic Inst, HR-10002 Zagreb, Croatia

[3] Fac Nat Sci Math & Educ, HR-21000 Split, Croatia

[4] Natl Inst Chem, SI-1000 Ljubljana, Slovenia

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2005年 / 45卷 / 02期

关键词：

D O I：

10.1021/ci049738g

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Various cages are constructed by using three types of caps: f-cap (derived from spherical fullerenes by deleting zones of various size), kf-cap (obtainable by cutting off the polar ring, of size k), and t-cap ("tubercule"-cap). Building ways are presented, some of them being possible isomerization routes in the real chemistry of fullerenes. Periodic cages with ((5.7)3) covering are modeled, and their constitutive typing enumeration is given. Spectral data revealed some electronic periodicity in fullerene clusters. Semiempirical and strain energy calculations complete their characterization.

引用

页码：293 / 299

页数：7

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