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Mechanically modulated electronic properties of water-filled fullerenes

Published online by Cambridge University Press:  08 May 2015

K. Min ,
A. Barati Farimani  and
N. R. Aluru
K. Min*
Affiliation:
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61802, USA
A. Barati Farimani
Affiliation:
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61802, USA
N. R. Aluru
Affiliation:
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61802, USA
*
Address all correspondence K. Min atkmin5@illinois.edu
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Abstract

We report on electronic properties of water-filled fullerenes [H2O(n)@C60, H2O(n)@C180, and H2O(n)@C240] under mechanical deformation using density functional theory. Under a point load, energy gap change of empty and water-filled fullerenes is investigated. For C60 and H2O(n)@C60, the energy gap decreases as the tensile strain increases. For H2O(n)@C60, under compression, the energy gap decreases monotonously while for C60, it first decreases and then increases. Similar behavior is observed for other empty (C180 and C240) and water-filled [H2O(n)@C180 and H2O(n)@C240] fullerenes. The energy gap decrease of water-filled fullerenes is due to the increased interaction between water and carbon wall under deformation.

Type
Research Letters
Information
MRS Communications , Volume 5 , Issue 2 , June 2015 , pp. 305 - 310
Copyright
Copyright © Materials Research Society 2015 

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