The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

Seho Yi, Zhili Zhu, Xiaolin Cai, Yu Jia, Jun Hyung Cho

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds. It is revealed that the lone pairs of electrons of Te atoms participate in forming coordinate covalent bonds between neighboring chains, where each Te atom behaves as both an electron donor to neighboring chains and an electron acceptor from neighboring chains. This ligand-metal-like bonding nature in bulk Te results in the same order of bulk moduli along the directions parallel and perpendicular to the chains, contrasting with the large anisotropy of bulk moduli in vdW crystals. We further find that the electron effective masses parallel and perpendicular to the chains are almost the same as each other, consistent with the observed nearly isotropic electrical resistivity. It is thus demonstrated that the normal/coordinate covalent bonds parallel/perpendicular to the chains in bulk Te lead to a minor anisotropy in structural and transport properties.

Original languageEnglish
Pages (from-to)5083-5088
Number of pages6
JournalInorganic Chemistry
Volume57
Issue number9
DOIs
StatePublished - 2018 May 7

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Tellurium
tellurium
Covalent bonds
covalent bonds
Electrons
Anisotropy
Elastic moduli
Atoms
bulk modulus
Transport properties
Density functional theory
electrons
Structural properties
metal bonding
Metals
Ligands
anisotropy
Crystals
atoms
transport properties

Cite this

Yi, Seho ; Zhu, Zhili ; Cai, Xiaolin ; Jia, Yu ; Cho, Jun Hyung. / The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains. In: Inorganic Chemistry. 2018 ; Vol. 57, No. 9. pp. 5083-5088.
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The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains. / Yi, Seho; Zhu, Zhili; Cai, Xiaolin; Jia, Yu; Cho, Jun Hyung.

In: Inorganic Chemistry, Vol. 57, No. 9, 07.05.2018, p. 5083-5088.

Research output: Contribution to journalArticle

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