Geometries and stabilities of transition metals doped perfect and Stone-Wales defective armchair (5,5) boron nitride nanotubes

被引：16

作者：

Tontapha, Sarawut ^{[1
,2
]}

Morakot, Nongnit ^{[1
,2
]}

Ruangpornvisuti, Vithaya ^{[3
]}

Wanno, Banchob ^{[1
,2
]}

机构：

[1] Mahasarakham Univ, Fac Sci, Ctr Excellence Innovat Chem PERCH CIC, Maha Sarakham 44150, Thailand

[2] Mahasarakham Univ, Fac Sci, Dept Chem, Maha Sarakham 44150, Thailand

[3] Chulalongkorn Univ, Fac Sci, Dept Chem, Supramol Chem Res Unit, Bangkok 10330, Thailand

来源：

STRUCTURAL CHEMISTRY | 2012年 / 23卷 / 06期

关键词：

Adsorption; Boron nitride nanotube; Density functional theory; Ni-; Pd-; and Pt-doped BNNTs; EFFECTIVE CORE POTENTIALS; WALLED CARBON NANOTUBES; MOLECULAR CALCULATIONS; DENSITY; ADSORPTION; ORIENTATIONS; REACTIVITY; ATOMS;

D O I：

10.1007/s11224-012-9988-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The binding abilities of transition metals (TMs) (TMs = Ni, Pd, and Pt) on perfect and Stone-Wales (SW) defective armchair (5,5) single-walled boron nitride nanotubes (BNNTs) were investigated using density functional theory method at the B3LYP/LanL2DZ level. The geometrical parameters and electronic properties of all BNNTs doped with TM atoms are reported. The strongest binding energy of Ni doped on SW defective BNNT of -91.87 kcal/mol was found. The binding abilities of the most stable of TMs on the BNNTs are in order: Ni/SW2-BNNT(Z(N)) > Pt/SW2-BNNT(Z(B)) > Pd/SW2-BNNT(Z(B)). In all case, energy gaps of MTs doped perfect and defective BNNTs are obviously lower than their undoped nanotubes.

引用

页码：1819 / 1830

页数：12

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