Electronic structure and magnetism in BeO nanotubes induced by boron, carbon and nitrogen doping, and beryllium and oxygen vacancies inside tube walls

Gorbunova, M. A.; Shein, I. R.; Makurin, Yu. N.; Ivanovskaya, V. V.; Kijko, V.S.; Ivanovskiĭ, A. L.

doi:10.1016/j.physe.2008.07.002

Cited by 60 publications

(25 citation statements)

References 20 publications

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“…The optimized geometries including bond lengths and bond angles for all the adsorption models are listed in Table 1. The average bond length and bond angle for the pristine BeONTs are 1.57 Å and 119°, respectively, and it is in agreement with other research studies [39,40]. The average bond length and bond angle of Be-O and Ca-O in the AII, AIII, BI, BII, CII, CIII, DII, DIII, EII, and EIII are 1.54 and 2.23 Å , respectively (Table 1).…”

Section: Methodssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

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N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti

Hemmati

2016

J Nanostruct Chem

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In this study, the electrical and structural parameters of pristine and 1Ca-and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2 O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2 O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2 O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2 O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2 O/BeONTs complex, and the N 2 O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E 2 ) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

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Section: Methodssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti

Hemmati

2016

J Nanostruct Chem

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“…After the discovery of BeONTs by Continenza et al in 1990 [ 35], Baumeier et al and Wu et al demonstrated that the fluorinated and hydrogenated BeO nanosheets behave as semiconductors [36][37][38]. The other computational studies showed that B, C, and N dopant impurity atoms decreased the energy gap of BeONTs and effectively improved the electronic structure, optical properties, magnetism, and other applications of nanotube [39][40][41]. In the recent years, interaction and adsorption of H 2, CO 2, H 2S, and N 2O gas with pristine BeONTs were investigated, and these results indicated BeONTs as a good candidate for adsorbing gas and making a gas sensor [40][41][42][43].…”

Section: Introductionmentioning

confidence: 99%

N 2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti¹,

Hemmati²

2017

Nano Online

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Cite as: Mahdi Rezaei-Sameti, Negin Hemmati. N 2O interaction with the pristine and 1Ca-and 2Ca-doped beryllium oxide nanotube: a computational study , nano Online AbstractIn this study, the electrical and structural parameters of pristine and 1Ca-and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2O/BeONTs complex, and the N 2O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy ( E 2) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

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“…Most of ab initio calculations demonstrate that cation vacancies are responsible for the magnetic moments in undoped oxides such as HfO 2 , TiO 2 , ZnO, SnO 2 , ZrO 2 and MgO [8][9][10][11][12][13][14][15][16]. Ferromagnetism could also be produced by doping non-magnetic sp elements such as C, N, Mg and Al in oxides, nitrides and sulfides [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36]. The presence of these sp impurities could transform the non-magnetic compounds into magnetic systems, and the magnetization originates mainly from the spin-splitting of (C, N, O, S) 2p states.…”

Section: Introductionmentioning

confidence: 99%

Ferromagnetism induced by intrinsic defects and carbon substitution in single-walled ZnO nanotube

Gao

Wang

et al. 2010

Chemical Physics Letters

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Electronic structure and magnetism in BeO nanotubes induced by boron, carbon and nitrogen doping, and beryllium and oxygen vacancies inside tube walls

Cited by 60 publications

References 20 publications

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

N 2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Ferromagnetism induced by intrinsic defects and carbon substitution in single-walled ZnO nanotube

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