Investigation of bonding within ab initio models of GeAsSe glasses

G. Opletal; R. P. Wang; S. P. Russo

doi:10.1016/j.cplett.2013.05.025

Investigation of bonding within ab initio models of GeAsSe glasses

G. Opletal^*, R. P. Wang, S. P. Russo

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starting structure, robustness of the 8-N rule and trends in the dominant bonding environments are investigated and compared to recently published models.

Original language	English
Pages (from-to)	97-100
Number of pages	4
Journal	Chemical Physics Letters
Volume	575
DOIs	https://doi.org/10.1016/j.cplett.2013.05.025
Publication status	Published - 21 Jun 2013

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10.1016/j.cplett.2013.05.025

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title = "Investigation of bonding within ab initio models of GeAsSe glasses",

abstract = "A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starting structure, robustness of the 8-N rule and trends in the dominant bonding environments are investigated and compared to recently published models.",

author = "G. Opletal and Wang, {R. P.} and Russo, {S. P.}",

year = "2013",

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doi = "10.1016/j.cplett.2013.05.025",

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T1 - Investigation of bonding within ab initio models of GeAsSe glasses

AU - Opletal, G.

AU - Wang, R. P.

AU - Russo, S. P.

PY - 2013/6/21

Y1 - 2013/6/21

N2 - A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starting structure, robustness of the 8-N rule and trends in the dominant bonding environments are investigated and compared to recently published models.

AB - A study is presented into the structural details of ab initio molecular dynamics simulations of GeAsSe chalcogenide glasses with ideal stoichiometry over a range of mean coordination numbers (MCN). The structural variability dependence upon initial starting structure, robustness of the 8-N rule and trends in the dominant bonding environments are investigated and compared to recently published models.

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U2 - 10.1016/j.cplett.2013.05.025

DO - 10.1016/j.cplett.2013.05.025

M3 - Article

SN - 0009-2614

VL - 575

SP - 97

EP - 100

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Investigation of bonding within ab initio models of GeAsSe glasses

Abstract

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