From metal cluster to metal nanowire: A topological analysis of electrondensity and band structure calculation

Feng Yin Li; Likey Chen; Chung Yuan Mou; Shie Ming Peng; Yu Wang

doi:10.3390/i3010038

From metal cluster to metal nanowire: A topological analysis of electrondensity and band structure calculation

Feng Yin Li, Likey Chen, Chung Yuan Mou, Shie Ming Peng, Yu Wang

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

5 Citations (Scopus)

Abstract

We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr _n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Cr_n metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

Original language	English
Pages (from-to)	38-55
Number of pages	18
Journal	International journal of molecular sciences
Volume	3
Issue number	1
DOIs	https://doi.org/10.3390/i3010038
Publication status	Published - Jan 2002
Externally published	Yes

Keywords

Bond critical point
Metal-metal interaction
Metalwire
Nanowire
Organometallic complexes

ASJC Scopus subject areas

Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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10.3390/i3010038

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title = "From metal cluster to metal nanowire: A topological analysis of electrondensity and band structure calculation",

abstract = "We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.",

keywords = "Bond critical point, Metal-metal interaction, Metalwire, Nanowire, Organometallic complexes",

author = "Li, {Feng Yin} and Likey Chen and Mou, {Chung Yuan} and Peng, {Shie Ming} and Yu Wang",

year = "2002",

month = jan,

doi = "10.3390/i3010038",

language = "English",

volume = "3",

pages = "38--55",

journal = "International Journal of Molecular Sciences",

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T1 - From metal cluster to metal nanowire

T2 - A topological analysis of electrondensity and band structure calculation

AU - Li, Feng Yin

AU - Chen, Likey

AU - Mou, Chung Yuan

AU - Peng, Shie Ming

AU - Wang, Yu

PY - 2002/1

Y1 - 2002/1

N2 - We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

AB - We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Cr n metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

KW - Bond critical point

KW - Metal-metal interaction

KW - Metalwire

KW - Nanowire

KW - Organometallic complexes

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From metal cluster to metal nanowire: A topological analysis of electrondensity and band structure calculation

Abstract

Keywords

ASJC Scopus subject areas

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