Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn<sub>12</sub>O<sub>12</sub>: A Density-Functional Study

Yong, Yongliang; Song, Bin; He, Ping

doi:10.1021/jp200780k

Cited by 45 publications

(52 citation statements)

References 54 publications

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“…The Brillouin zone was sampled by 1 × 1 × 10 special k -points for structural relaxation, while 1 × 1 × 15 k -points for electronic structure calculations using the Monkhorst-Pack scheme 62 . In our previous studies, we have confirmed the reliability of the GGA-PBE and DND combination for predicting structural and electronic properties of (doped) ZnO clusters and cluster-assembled materials 50 , 63 , 64 .…”

Section: Methodssupporting

confidence: 66%

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

Yong

Zhou

et al. 2017

Sci Rep

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Motivated by the recent realization of cluster-assembled nanomaterials as gas sensors, first-principles calculations are carried out to explore the stability and electronic properties of Zn12O12 cluster-assembled nanowires and the adsorption behaviors of environmental gases on the Zn12O12-based nanowires, including CO, NO, NO2, SO2, NH3, CH4, CO2, O2 and H2. Our results indicate that the ultrathin Zn12O12 cluster-assembled nanowires are particularly thermodynamic stable at room temperature. The CO, NO, NO2, SO2, and NH3 molecules are all chemisorbed on the Zn12O12-based nanowires with reasonable adsorption energies, but CH4, CO2, O2 and H2 molecules are only physically adsorbed on the nanowire. The electronic properties of the Zn12O12-based nanowire present dramatic changes after the adsorption of the NO and NO2 molecules, especially their electric conductivity and magnetic properties, however, the other molecules adsorption hardly change the electric conductivity of the nanowire. Meanwhile, the recovery time of the nanowire sensor at T = 300 K is estimated at 1.5 μs and 16.7 μs for NO and NO2 molecules, respectively. Furthermore, the sensitivities of NO and NO2 are much larger than that of the other molecules. Our results thus conclude that the Zn12O12-based nanowire is a potential candidate for gas sensors with highly sensitivity for NO and NO2.

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Section: Methodssupporting

confidence: 66%

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

Yong

Zhou

et al. 2017

Sci Rep

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“…Similarly, the GM of (ZnO) 16 is a sodalite cage as well, with T d symmetry (spheroid cage), consisting of twelve hexagons and six tetragons. In fact, these clusters are the main building block for the crystalline sodalite structures (SOD and SOD-cub) 78,79 . The most stable structure of (ZnO) 24 is a tube-like structure with S 8 symmetry, consisting of two octagons, eight squares, and sixteen hexagons.…”

Section: Neutralmentioning

confidence: 99%

Energy landscape of ZnO clusters and low-density polymorphs

et al. 2017

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We report on an extensive study of ZnO materials with cage-like motives in clusters and bulk phases through structural searches using the minima hopping method. A novel putative ground state was discovered for the (ZnO)32 cluster with a tube-like structure, closely related to the previously reported (ZnO)24 ground state cage geometry. Furthermore, the effect of ionization on the geometries and energetic ordering of (ZnO)n clusters with n = 3 − 10, 12 was studied by directly sampling the energy landscape of the ionized system. Our results indicate that the transition from ring and planar structures to 3D cages occurs at larger cluster sizes than in the neutral system. Inspired by the bottom-up design philosophy and the predominance of cage-like structures in medium-sized clusters, a search for crystalline ZnO was conducted aimed specifically at low density polymorphs, resulting in the discovery of 57 novel metastable phases. The voids in these low-density materials closely resemble the hollow cage structures of small (ZnO)n/(ZnO) + n clusters with n < 16. In analogy to clathrate materials, these voids could serve to accommodate guest atoms to tailor the materials properties for various applications.

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“…We performed full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) search and GGA optimization methods to obtain lower-energy B n C n (n=1-13) isomers [44][45][46]. Previous studies on small Ga n N n , Ge n and Si n clusters [47][48][49][50] have confirmed the effectiveness and correctness of the FP-LMTO-MD method [51][52][53][54].…”

Section: Methodsmentioning

confidence: 96%

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters

Chen

Zhang

Song

et al. 2020

Mater. Res. Express

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We applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B n C n (n=1-13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B n C n clusters tend to evolve from planar and annular structures to quasiplanar bowl structures to maintain the lowest structural energy as cluster size n increases. The clusters with even n have large HOMO-LUMO gaps and high stability. We used the time-dependent DFT (TDDFT) calculations to acquire the optical absorption spectra for the lowest-energy B n C n (n=4, 6, 8, 10, 12) clusters. The clusters exhibit strong absorption in the ultraviolet region. With the increasement of n, the absorption of clusters, particularly that of the B 8 C 8 cluster, intensifies in the visible region. Therefore, the clusters investigated in this work can be used to fabricate novel two-dimensional materials for visible-light absorption and have potential applications in various fields, such as catalysis.

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Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn₁₂O₁₂: A Density-Functional Study

Cited by 45 publications

References 54 publications

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

Energy landscape of ZnO clusters and low-density polymorphs

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters

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Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn12O12: A Density-Functional Study

Cited by 45 publications

References 54 publications

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

Energy landscape of ZnO clusters and low-density polymorphs

Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters

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Product

Resources

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Growth Pattern and Electronic Properties of Cluster-Assembled Material Based on Zn₁₂O₁₂: A Density-Functional Study

Theoretical study on the structural, electronic, and optical properties of B_nC_n (n = 1–13) clusters