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
收藏
页码：1819 / 1830
页数：12
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