Li4E8 (E = P, As, Sb, Bi) clusters: The quest for realgar-type [E8]4- zintl anions

Anton S. Nizovtsev; Alexander S. Ivanov; Alexander I. Boldyrev; Sergey N. Konchenko

doi:10.1002/ejic.201500931

Li₄E₈ (E = P, As, Sb, Bi) clusters: The quest for realgar-type [E₈]^4- zintl anions

Anton S. Nizovtsev
, Alexander S. Ivanov
, Alexander I. Boldyrev
, Sergey N. Konchenko

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

11 Scopus citations

Abstract

A systematic computational study focused on searching for the global minima and low-lying isomers of the Li₄E₈ (E = P, As, Sb, Bi) series of clusters is reported. The global-minimum structures of Li₄P₈, Li₄As₈, and Li₄Sb₈ as well as one of the lowest-lying Li₄Bi₈ isomers were found to contain a realgar-type [E₈]^4- unit, which is a rare Zintl anion. Increased stability of this skeleton allows its presence to be expected in more complex chemical compounds containing group 15 elements with appropriate stoichiometry. The most probable structures of [E₈]^4- (E = P, As, Sb, Bi) Zintl anions were predicted by first-principles calculations.

Original language	English
Pages (from-to)	5801-5807
Number of pages	7
Journal	European Journal of Inorganic Chemistry
Volume	2015
Issue number	35
DOIs	https://doi.org/10.1002/ejic.201500931
State	Published - Dec 1 2015
Externally published	Yes

Keywords

Ab initio calculations
Cluster compounds
Pnicogens
Zintl anions

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10.1002/ejic.201500931

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title = "Li4E8 (E = P, As, Sb, Bi) clusters: The quest for realgar-type [E8]4- zintl anions",

abstract = "A systematic computational study focused on searching for the global minima and low-lying isomers of the Li4E8 (E = P, As, Sb, Bi) series of clusters is reported. The global-minimum structures of Li4P8, Li4As8, and Li4Sb8 as well as one of the lowest-lying Li4Bi8 isomers were found to contain a realgar-type [E8]4- unit, which is a rare Zintl anion. Increased stability of this skeleton allows its presence to be expected in more complex chemical compounds containing group 15 elements with appropriate stoichiometry. The most probable structures of [E8]4- (E = P, As, Sb, Bi) Zintl anions were predicted by first-principles calculations.",

keywords = "Ab initio calculations, Cluster compounds, Pnicogens, Zintl anions",

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note = "Publisher Copyright: {\textcopyright} 2015 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim.",

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doi = "10.1002/ejic.201500931",

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TY - JOUR

T1 - Li4E8 (E = P, As, Sb, Bi) clusters

T2 - The quest for realgar-type [E8]4- zintl anions

AU - Nizovtsev, Anton S.

AU - Ivanov, Alexander S.

AU - Boldyrev, Alexander I.

AU - Konchenko, Sergey N.

PY - 2015/12/1

Y1 - 2015/12/1

N2 - A systematic computational study focused on searching for the global minima and low-lying isomers of the Li4E8 (E = P, As, Sb, Bi) series of clusters is reported. The global-minimum structures of Li4P8, Li4As8, and Li4Sb8 as well as one of the lowest-lying Li4Bi8 isomers were found to contain a realgar-type [E8]4- unit, which is a rare Zintl anion. Increased stability of this skeleton allows its presence to be expected in more complex chemical compounds containing group 15 elements with appropriate stoichiometry. The most probable structures of [E8]4- (E = P, As, Sb, Bi) Zintl anions were predicted by first-principles calculations.

AB - A systematic computational study focused on searching for the global minima and low-lying isomers of the Li4E8 (E = P, As, Sb, Bi) series of clusters is reported. The global-minimum structures of Li4P8, Li4As8, and Li4Sb8 as well as one of the lowest-lying Li4Bi8 isomers were found to contain a realgar-type [E8]4- unit, which is a rare Zintl anion. Increased stability of this skeleton allows its presence to be expected in more complex chemical compounds containing group 15 elements with appropriate stoichiometry. The most probable structures of [E8]4- (E = P, As, Sb, Bi) Zintl anions were predicted by first-principles calculations.

KW - Ab initio calculations

KW - Cluster compounds

KW - Pnicogens

KW - Zintl anions

UR - https://www.scopus.com/pages/publications/84951793827

U2 - 10.1002/ejic.201500931

DO - 10.1002/ejic.201500931

M3 - Article

AN - SCOPUS:84951793827

SN - 1434-1948

VL - 2015

SP - 5801

EP - 5807

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

IS - 35

ER -

Li₄E₈ (E = P, As, Sb, Bi) clusters: The quest for realgar-type [E₈]^4- zintl anions

Abstract

Keywords

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