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First-principles definition of ionicity and covalency in molecules and solids.
Anisimov, Vladimir I; Oganov, Artem R; Korotin, Dmitry M; Novoselov, Dmitry Y; Shorikov, Alexey O; Belozerov, Alexander S.
Afiliación
  • Anisimov VI; M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg 620137, Russia.
  • Oganov AR; Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld.1, Moscow 121205, Russia.
  • Korotin DM; Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira St., Yekaterinburg 620002, Russia.
  • Novoselov DY; Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld.1, Moscow 121205, Russia.
  • Shorikov AO; M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg 620137, Russia.
  • Belozerov AS; Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, bld.1, Moscow 121205, Russia.
J Chem Phys ; 160(14)2024 Apr 14.
Article en En | MEDLINE | ID: mdl-38597313
ABSTRACT
The notions of ionicity and covalency of chemical bonds, effective atomic charges, and decomposition of the cohesive energy into ionic and covalent terms are fundamental yet elusive. For example, different approaches give different values of atomic charges. Pursuing the goal of formulating a universal approach based on firm physical grounds (first-principles or non-empirical), we develop a formalism based on Wannier functions with atomic orbital symmetry and capable of defining these notions and giving numerically robust results that are in excellent agreement with traditional chemical thinking. Unexpectedly, in diamond-like boron phosphide (BP), we find charges of +0.68 on phosphorus and -0.68 on boron atoms, and this anomaly is explained by the Zintl-Klemm nature of this compound. We present a simple model that includes energies of the highest occupied cationic and lowest unoccupied anionic atomic orbitals, coordination numbers, and strength of interatomic orbital overlap. This model captures the essential physics of bonding and accurately reproduces all our results, including anomalous BP.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2024 Tipo del documento: Article País de afiliación: Rusia Pais de publicación: Estados Unidos