Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations

Liang, Hong; Wang, Dan; Cheng, Jingxin; Tang, Lingli; Zhao, Jijun

doi:10.1016/j.comptc.2011.11.015

Cited by 32 publications

(26 citation statements)

References 30 publications

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“…In such kind of potential energy surface, determination of the ground state is not an easy task. However the fullerene-like (XY) 12 clusters have been theoretically predicted to be the most stable clusters among different types of (XY) n structures [11][12][13][14][15]. Recently some theoretical investigations have been reported on the interaction and electronic properties as well as geometric structures of germanium carbide nanotubes (GeCNTs) through density functional theory (DFT) [16][17][18][19].…”

Section: Introductionmentioning

confidence: 98%

“…Recently some theoretical investigations have been reported on the interaction and electronic properties as well as geometric structures of germanium carbide nanotubes (GeCNTs) through density functional theory (DFT) [16][17][18][19]. It seems that it would be interesting to find out the structural and electronic properties of (GeC) 12 nanocluster. Furthermore since research on doped nanostructures is a hot spot for scientists, the influence of silicon and carbon doping on the (GeC) 12 nanocluster through density functional theory (DFT) calculations is also carried out.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover it is important to note that the considered nanostructure should be a stable molecule over the entire range of the applied electric field for nanoelectronics applications. Therefore in the present study it is also attempted to investigate the influence of external electric field on the structural and electronic properties of (GeC) 12 for deeper analysis. However these hypothetical doped and non-doped (GeC) 12 nanoclusters exist only in silico.…”

Section: Introductionmentioning

confidence: 99%

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A theoretical study on pristine and doped germanium carbide nanoclusters

Shakerzadeh

2014

J Mater Sci: Mater Electron

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The influence of carbon and silicon atoms doping on the structural and electronic properties of the (GeC) 12 nanocluster is investigated through density functional theory calculations. Moreover the structural and electronic responses of both pristine and doped (GeC) 12 nanoclusters are scrutinized under the electric fields with strengths of 0-100 9 10 -4 a.u. The variations of energy gap and electrophilicity index by increasing the electric field strength are also investigated. It is shown that the considered clusters are nearly insensitive to the applied electric field and they are stable molecules over the entire range of the applied external electric fields. Therefore it seems that the considered nanoclusters could be promising candidates for nanoelectronic applications.

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A theoretical study on pristine and doped germanium carbide nanoclusters

Shakerzadeh

2014

J Mater Sci: Mater Electron

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“…For (MgO) 7 , hybrid structures based on distorted cubic structure are more stable than that based on hexagon ring structure. For (MgO) 8 , the lowest-energy structure becomes distorted cubic D 2d isomer rather than the hybrid structure (S 4 ). For (MgO) 9 , the stability of distorted cubic C 4v becomes higher than that of cage structure C 3h .…”

Section: Growth Strategies Of (Mgo) N Clustersmentioning

confidence: 99%

“…[1][2][6][7][8][9][10][11][12]. Our calculations were performed using the spin polarized density functional theory (DFT) implemented in the DMol 3 package [13,14] within the generalized gradient approximation (GGA) using the BLYP hybrid exchange functional [15,16].…”

Section: Computational Detailsmentioning

confidence: 99%

Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters

Zhao¹,

Wang²,

Qi³

et al. 2016

Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

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Abstract. The thermal decomposition process of magnesite significantly affects the catalytic activity of MgO. The structure, stability and growth strategies of the (MgO) n (n = 1-13) clusters were investigated by density functional theory. From reaction energy it can be seen that the contributions of the small clusters to grow are larger at lower temperature. By analyzing the differences in Gibbs free energy between MgO crystal and (MgO) n clusters, it can be seen that at the initial decomposition temperature of magnesite (about 700K), the (MgO) n clusters with linear or distorted cubic structures become more stable than the hexagon ring structures, even the hybrid structures are more stable than the cage structures.

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Effect of B, Al and Ga atoms on structures, electrical and optical properties of BeO nanotube

2019

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In this research, the density functional theory (DFT) method was used to study the structural, electrical, linear and nonlinear optical (NLO) properties of pristine and B, Al and Ga doped BeO nanotube. Slight structural deformation, as the consequence of doping atom presence, was observed. The dipole moment of BeO nanotube was increased in the doping atom presence. In the B, Al and Ga atoms presence, a kind of reduction in E g of nanotube was observed in which, in the B case, the decrease in E g was more substantial. In this sense, it is worth noting that higher electrical conductivity is associated with lower E g . The two CAMÀ B3LYP and ωB97XD methods were used to calculate the optical properties of pristine and doped BeO nanotubes. It was shown that the polarizability of nanotube was slightly increased in the doping atoms presence. Besides, the B < Al < Ga order was observed for the polarizability increasing. According to the findings of the research, the doping atoms extremely influenced the value of the first hyperpolarizability of BeO nanotube. The results would be useful in designing and constructing new NLO active materials. Results and DiscussionOptimized structure of compounds Structure of BeO nanotube with armchair (4,4) configuration was studied. Figure 1 illustrates the optimized structure of BeO [a] Dr.

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Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations

Cited by 32 publications

References 30 publications

A theoretical study on pristine and doped germanium carbide nanoclusters

A theoretical study on pristine and doped germanium carbide nanoclusters

Structure Stability and Growth Strategies of the (MgO)n (n=1-13) Clusters

Effect of B, Al and Ga atoms on structures, electrical and optical properties of BeO nanotube

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