A 'Scorpion' like SWNT/carbon sheet molecular trap

Aned de Leon; Abraham F. Jalbout

doi:10.1016/j.cplett.2008.04.030

A 'Scorpion' like SWNT/carbon sheet molecular trap

Aned de Leon, Abraham F. Jalbout^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

In this work we have devised a 'Scorpion' like system composed of a zigzag (8,0) single walled carbon nanotube (SWNT) bound to a 20 ring carbon sheet by a two molecule glycine chain. DFT-BLYP/DND calculations were performed to analyze the ability of such a system to trap simple polar molecules in the cavities of the SWNT species as well as on the surface of the carbon sheet.

Original language	English
Pages (from-to)	179-184
Number of pages	6
Journal	Chemical Physics Letters
Volume	457
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.04.030
State	Published - 20 May 2008
Externally published	Yes

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10.1016/j.cplett.2008.04.030

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title = "A 'Scorpion' like SWNT/carbon sheet molecular trap",

abstract = "In this work we have devised a 'Scorpion' like system composed of a zigzag (8,0) single walled carbon nanotube (SWNT) bound to a 20 ring carbon sheet by a two molecule glycine chain. DFT-BLYP/DND calculations were performed to analyze the ability of such a system to trap simple polar molecules in the cavities of the SWNT species as well as on the surface of the carbon sheet.",

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AB - In this work we have devised a 'Scorpion' like system composed of a zigzag (8,0) single walled carbon nanotube (SWNT) bound to a 20 ring carbon sheet by a two molecule glycine chain. DFT-BLYP/DND calculations were performed to analyze the ability of such a system to trap simple polar molecules in the cavities of the SWNT species as well as on the surface of the carbon sheet.

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JO - Chemical Physics Letters

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A 'Scorpion' like SWNT/carbon sheet molecular trap

Abstract

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