Mechanically modulated electronic properties of water-filled fullerenes

K. Min; A. Barati Farimani; N. R. Aluru

doi:10.1557/mrc.2015.22

Mechanically modulated electronic properties of water-filled fullerenes

K. Min
, A. Barati Farimani
, N. R. Aluru

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

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.

Original language	English (US)
Pages (from-to)	305-310
Number of pages	6
Journal	MRS Communications
Volume	5
Issue number	2
DOIs	https://doi.org/10.1557/mrc.2015.22
State	Published - Jun 1 2015
Externally published	Yes

ASJC Scopus subject areas

General Materials Science

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10.1557/mrc.2015.22

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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.",

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AU - Min, K.

AU - Barati Farimani, A.

AU - Aluru, N. R.

PY - 2015/6/1

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N2 - 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.

AB - 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.

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Mechanically modulated electronic properties of water-filled fullerenes

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