Crystal structures and electronic properties of MC2 (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations

B. Xiao; J. Feng; J. C. Chen; L. Yu

doi:10.1016/j.cplett.2007.09.052

Crystal structures and electronic properties of MC₂ (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations

B. Xiao
, J. Feng
, J. C. Chen
, L. Yu

School of Electrical Engineering

Key Lab of the Ministry of Education for Process Control and Efficiency Egineering
Northeastern University China

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

16 Scopus citations

Abstract

Band structures and electronic properties of MC₂ were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M²⁺ and C₂^{2 -} and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the E_F is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.

Original language	English
Pages (from-to)	35-40
Number of pages	6
Journal	Chemical Physics Letters
Volume	448
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.09.052
State	Published - 5 Nov 2007

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10.1016/j.cplett.2007.09.052

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title = "Crystal structures and electronic properties of MC2 (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations",

abstract = "Band structures and electronic properties of MC2 were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M2+ and C22 - and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the EF is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.",

author = "B. Xiao and J. Feng and Chen, \{J. C.\} and L. Yu",

year = "2007",

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T1 - Crystal structures and electronic properties of MC2 (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations

AU - Xiao, B.

AU - Feng, J.

AU - Chen, J. C.

AU - Yu, L.

PY - 2007/11/5

Y1 - 2007/11/5

N2 - Band structures and electronic properties of MC2 were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M2+ and C22 - and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the EF is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.

AB - Band structures and electronic properties of MC2 were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M2+ and C22 - and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the EF is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.

UR - https://www.scopus.com/pages/publications/35448937582

U2 - 10.1016/j.cplett.2007.09.052

DO - 10.1016/j.cplett.2007.09.052

M3 - 文章

AN - SCOPUS:35448937582

SN - 0009-2614

VL - 448

SP - 35

EP - 40

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Crystal structures and electronic properties of MC₂ (M = Mg, Ca, Sr, Ba) by comparative studies based on ab-initio calculations

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