The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe

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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.

In: Physica Status Solidi (B) Basic Research, Vol. 258, No. 8, 2100072, 08.2021.

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

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@article{ca61733c78f44909af73b3eb163d0bd1,

title = "The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First-Principles-Based Topological Analysis",

abstract = "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.",

keywords = "chemical bonds, effective atomic charges, electron density, hybrid density functional theory calculations, indium telluride, topological analyses, van der Waals interactions, GATE, COHP, INSE, CRYSTALS, POINTS, ELECTRON-DENSITY",

author = "Kovalenko, {Aleksey V.} and Bandura, {Andrei V.} and Kuruch, {Dmitry D.} and Lukyanov, {Sergey I.} and Evarestov, {Robert A.}",

note = "Publisher Copyright: {\textcopyright} 2021 Wiley-VCH GmbH.",

year = "2021",

month = aug,

doi = "10.1002/pssb.202100072",

language = "English",

volume = "258",

journal = "Physica Status Solidi (B): Basic Research",

issn = "0370-1972",

publisher = "Wiley-Blackwell",

number = "8",

}

RIS

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.

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

The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First-Principles-Based Topological Analysis

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