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 - http://www.scopus.com/inward/record.url?scp=84951793827&partnerID=8YFLogxK

U2 - 10.1002/ejic.201500931

DO - 10.1002/ejic.201500931

M3 - Article

AN - SCOPUS:84951793827

VL - 2015

SP - 5801

EP - 5807

JO - European Journal of Inorganic Chemistry

JF - European Journal of Inorganic Chemistry

SN - 1434-1948

IS - 35

ER -