Calculations of the water-dimer encapsulations into C 84

Zdeněk Slanina; Filip Uhlík; Xing Lu; Takeshi Akasaka; Kono H. Lemke; Terry M. Seward; Shigeru Nagase; Ludwik Adamowicz

doi:10.1080/1536383X.2015.1072515

Calculations of the water-dimer encapsulations into C ₈₄

Zdeněk Slanina, Filip Uhlík, Xing Lu, Takeshi Akasaka, Kono H. Lemke, Terry M. Seward, Shigeru Nagase, Ludwik Adamowicz

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

12 Scopus citations

Abstract

The water-dimer formation and its encapsulation into D₂(22)-C8₄ and D2d(23)-C8₄ fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G∗ level and it is found that the water-dimer storage in C8₄ is attractive, yielding an energy gain of more than 10 kcal mol^-1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H₂O)₂@C8₄ endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.

Original language	English (US)
Pages (from-to)	1-7
Number of pages	7
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	24
Issue number	1
DOIs	https://doi.org/10.1080/1536383X.2015.1072515
State	Published - Jan 2 2016

Keywords

(HO)@C84
D (22)-C84
and Dd(23)-C84
clusters in saturated vapors
computational evaluations
non-metallic fullerene endohedrals
water dimer

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Materials Science(all)
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2015.1072515

Cite this

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title = "Calculations of the water-dimer encapsulations into C 84",

abstract = "The water-dimer formation and its encapsulation into D2(22)-C84 and D2d(23)-C84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G∗ level and it is found that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10 kcal mol-1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.",

keywords = "(HO)@C84, D (22)-C84, and Dd(23)-C84, clusters in saturated vapors, computational evaluations, non-metallic fullerene endohedrals, water dimer",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Xing Lu and Takeshi Akasaka and Lemke, {Kono H.} and Seward, {Terry M.} and Shigeru Nagase and Ludwik Adamowicz",

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T1 - Calculations of the water-dimer encapsulations into C 84

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lu, Xing

AU - Akasaka, Takeshi

AU - Lemke, Kono H.

AU - Seward, Terry M.

AU - Nagase, Shigeru

AU - Adamowicz, Ludwik

PY - 2016/1/2

Y1 - 2016/1/2

N2 - The water-dimer formation and its encapsulation into D2(22)-C84 and D2d(23)-C84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G∗ level and it is found that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10 kcal mol-1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.

AB - The water-dimer formation and its encapsulation into D2(22)-C84 and D2d(23)-C84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G∗ level and it is found that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10 kcal mol-1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.

KW - (HO)@C84

KW - D (22)-C84

KW - and Dd(23)-C84

KW - clusters in saturated vapors

KW - computational evaluations

KW - non-metallic fullerene endohedrals

KW - water dimer

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