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The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe : First-Principles-Based Topological Analysis. / Kovalenko, Aleksey V.; Bandura, Andrei V.; Kuruch, Dmitry D.; Lukyanov, Sergey I.; Evarestov, Robert A.
в: Physica Status Solidi (B) Basic Research, Том 258, № 8, 2100072, 08.2021.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe
T2 - First-Principles-Based Topological Analysis
AU - Kovalenko, Aleksey V.
AU - Bandura, Andrei V.
AU - Kuruch, Dmitry D.
AU - Lukyanov, Sergey I.
AU - Evarestov, Robert A.
N1 - Publisher Copyright: © 2021 Wiley-VCH GmbH.
PY - 2021/8
Y1 - 2021/8
N2 - The topological analysis of the electron density is first performed for a bulk InTe crystal using the density functional theory calculations. Several types of two-center chemical interactions have been identified. Crystal orbital Hamilton population method is used to estimate the corresponding bond strength. As expected, the In-Te chemical bonds in the –InTe2– ring chains turn out to be the strongest and have a noticeable covalent contribution. The In-In metallic bonds in linear –In– chains are much weaker. The results obtained reveal that the additional In-Te bonds between the –In– and –InTe2– chains can be attributed to weak dative interactions. However, due to their multiplicity, these bonds can play an important role in the stability of the tetragonal InTe phase. The van der Waals interactions of neighboring –InTe2– chains also stabilize the crystal structure. Both Hirshfeld and Bader populations show that the effective charge of indium in the –InTe2– ring chain is noticeably greater than that in the –In– linear chain.
AB - The topological analysis of the electron density is first performed for a bulk InTe crystal using the density functional theory calculations. Several types of two-center chemical interactions have been identified. Crystal orbital Hamilton population method is used to estimate the corresponding bond strength. As expected, the In-Te chemical bonds in the –InTe2– ring chains turn out to be the strongest and have a noticeable covalent contribution. The In-In metallic bonds in linear –In– chains are much weaker. The results obtained reveal that the additional In-Te bonds between the –In– and –InTe2– chains can be attributed to weak dative interactions. However, due to their multiplicity, these bonds can play an important role in the stability of the tetragonal InTe phase. The van der Waals interactions of neighboring –InTe2– chains also stabilize the crystal structure. Both Hirshfeld and Bader populations show that the effective charge of indium in the –InTe2– ring chain is noticeably greater than that in the –In– linear chain.
KW - chemical bonds
KW - effective atomic charges
KW - electron density
KW - hybrid density functional theory calculations
KW - indium telluride
KW - topological analyses
KW - van der Waals interactions
KW - GATE
KW - COHP
KW - INSE
KW - CRYSTALS
KW - POINTS
KW - ELECTRON-DENSITY
UR - http://www.scopus.com/inward/record.url?scp=85107383439&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/c8d66bbd-df27-307a-a61a-2723801ed7f7/
U2 - 10.1002/pssb.202100072
DO - 10.1002/pssb.202100072
M3 - Article
AN - SCOPUS:85107383439
VL - 258
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
IS - 8
M1 - 2100072
ER -
ID: 84353226