First-principles study on Ca8Cn (n ≤ 12) and CamC12 (m ≤ 8) metal carbides

Gang Chen; Qi Peng; Yoshiyuki Kawazoe

doi:10.1016/j.physleta.2011.01.002

First-principles study on Ca₈C_n (n ≤ 12) and Ca_mC₁₂ (m ≤ 8) metal carbides

Gang Chen, Qi Peng, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

5 Citations (Scopus)

Abstract

We performed an extensive structure optimization for small Ca ₈C_n (n≤12) and Ca_mC₁₂ (m≤8) clusters by using density functional theory. The structure would gain CaC ₂ bulk characters for Ca₈C_n with n≥7 and Ca_mC₁₂ with m≥6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the π orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e.

Original language	English
Pages (from-to)	994-999
Number of pages	6
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	375
Issue number	6
DOIs	https://doi.org/10.1016/j.physleta.2011.01.002
Publication status	Published - 2011 Feb 7

Keywords

Ca-decorated carbon materials
Cluster
First-principles calculation
Hydrogen storage
Nanostructure

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1016/j.physleta.2011.01.002

Cite this

@article{429485302a5f4f9e9395e100acea579a,

title = "First-principles study on Ca8Cn (n ≤ 12) and CamC12 (m ≤ 8) metal carbides",

abstract = "We performed an extensive structure optimization for small Ca 8Cn (n≤12) and CamC12 (m≤8) clusters by using density functional theory. The structure would gain CaC 2 bulk characters for Ca8Cn with n≥7 and CamC12 with m≥6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the π orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e.",

keywords = "Ca-decorated carbon materials, Cluster, First-principles calculation, Hydrogen storage, Nanostructure",

author = "Gang Chen and Qi Peng and Yoshiyuki Kawazoe",

note = "Funding Information: The authors gratefully acknowledge the computing resources from the University of Jinan and the SR11000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. This work was supported by the startup fund of the University of Jinan .",

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doi = "10.1016/j.physleta.2011.01.002",

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journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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T1 - First-principles study on Ca8Cn (n ≤ 12) and CamC12 (m ≤ 8) metal carbides

AU - Chen, Gang

AU - Peng, Qi

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: The authors gratefully acknowledge the computing resources from the University of Jinan and the SR11000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University. This work was supported by the startup fund of the University of Jinan .

PY - 2011/2/7

Y1 - 2011/2/7

N2 - We performed an extensive structure optimization for small Ca 8Cn (n≤12) and CamC12 (m≤8) clusters by using density functional theory. The structure would gain CaC 2 bulk characters for Ca8Cn with n≥7 and CamC12 with m≥6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the π orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e.

AB - We performed an extensive structure optimization for small Ca 8Cn (n≤12) and CamC12 (m≤8) clusters by using density functional theory. The structure would gain CaC 2 bulk characters for Ca8Cn with n≥7 and CamC12 with m≥6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the π orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e.

KW - Ca-decorated carbon materials

KW - Cluster

KW - First-principles calculation

KW - Hydrogen storage

KW - Nanostructure

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