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• W2031493487 abstract "We have investigated the electronic structures of hydro-boron−carbon compounds by first principles calculations. We predict that hydro-boron−carbon compounds have stable semiconducting and metallic conformations. During step by step hydrogenation, semiconductor−semiconductor−metal transitions appear in the hydro-BC3 compounds and metal−semiconductor−metal transitions appear in the hydro-BC5 and hydro-BC7 compounds. We find that the bonding status of the boron pz orbitals play an important role in tuning the electronic properties of hydro-boron−carbon compounds." @default.
• W2031493487 created "2016-06-24" @default.
• W2031493487 creator A5037469205 @default.
• W2031493487 creator A5065292743 @default.
• W2031493487 date "2009-10-05" @default.
• W2031493487 modified "2023-09-23" @default.
• W2031493487 title "Tuning Electronic Properties of Hydro-Boron−Carbon Compounds by Hydrogen and Boron Contents: A First Principles Study" @default.
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• W2031493487 doi "https://doi.org/10.1021/jp903384m" @default.
• W2031493487 hasPublicationYear "2009" @default.
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