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Aip

First-principles definition of ionicity and covalency in molecules and solids

Aip
Summary
Nutrition label

78% Informative

The notions of ionicity and covalency of chemical bonds and effective atomic charges are fundamental yet elusive.

We develop a formalism based on Wannier functions with atomic orbital symmetry.

Unexpectedly, in diamond-like boron phosphide ( BP ), we find charges of +0.68 on phosphorus and 0.68 .

This anomaly is explained by the ZintlKlemm nature of this compound.

VR Score

88

Informative language

95

Neutral language

39

Article tone

formal

Language

English

Language complexity

86

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not offensive

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not hateful

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Time-value

long-living

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