Boron Fullerene B80 Doped with Hydrogen and Phosphorus Atoms

被引:0
作者
Ganji, M. D. [1 ]
Hesami, M. [1 ]
Nourozi, F. [2 ]
Ghobakhlou, M. [1 ]
机构
[1] Islamic Azad Univ, Dept Chem, Qaemshahr Branch, Mazandaran, Iran
[2] Univ Ferdowsi, Dept Phys, Mashhad, Iran
关键词
B-80; Fullerene; Quantum computers; Molecular electronics; Encapsulation; Density functional theory; QUANTUM; ENCAPSULATION; ADSORPTION; RECOIL; MODEL;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The incorporated H and P atoms in B-80 fullerene, is examined within the first-principles density functional theory (DFT) calculations for I possible applications as single quantum bits (qubits) in solid-state quantum computers as well as molecular electronics devices. It was observed atomic displacement of both H and P atoms from the center of the cage so that the wall B atoms can form covalent bonds with encapsulated atoms making them unavailable for hyperfine contact coupling to the nuclear spin. Hence, B-80 fullerene nanocage may not I be suitable for the solid-state quantum computers. However, the electronic structure for incorporated nanocages is significantly modified by the reduction of the band gap, inducing a metallic character to the encapsulated fullerene. This open the way towards the assessing the possibility to create molecular electronic nano-devices.
引用
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页码:2417 / 2420
页数:4
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