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Title of Journal: Monatsh Chem

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Abbravation: Monatshefte für Chemie - Chemical Monthly

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Springer Vienna

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DOI

10.1007/bf01483815

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1434-4475

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Reaching for cyclacenes and short nanotubes throug

Authors: M Z Kassaee H Zandi H Aref Rad M Ghambarian
Publish Date: 2013/08/16
Volume: 144, Issue: 12, Pages: 1783-1786
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Abstract

Based on density functional theory DFT calculations 66–10 cyclacenes are made more stable through alternate Si atom substitutions The ground states of the latter are singlet closedshell while those of the former appear singlet openshell Concurrently the strain energies of the Sisubstituted species are smaller while their band gaps are larger than for the unsubstituted analogs Similarly silicon substitutions show stabilizing effects on 6 n carbon nanotubes albeit to a lesser extent

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