A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption

Boudjahem, Abdel-Ghani; Boulbazine, Mouhssin; Derdare, Meryem

doi:10.1007/s11224-020-01592-y

Cited by 10 publications

(4 citation statements)

References 49 publications

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“…Except n ⩽ 3, the lowest-energy structures of PdGe n (n = 1−11) clusters tend to be three-dimensional. Similar structural transformation characteristics could be observed in Mdoped Ge n clusters, such as NbGe n [11], TaGe n [11], BGe n [12], IrGe n [13], RuGe n [16] and VGe n [39]. The Pd-Ge bond length in PdGe 1 is 2.242 Å, slightly shorter than the Ge-Ge bond length (2.385 Å) in Ge 2 , indicating the stronger bonding in the former.…”

Section: Geometrical Structuressupporting

confidence: 66%

“…The geometrical, energetic, electronic and magnetic properties of TM-doped germanium (TMGe n with TM = Ru, Rh; n = 1−20) clusters were systematically studied by means of first principle computations on the basis of the density functional theory (DFT) approach. The growth pattern revealed a TM atom occupying a periphery location for smaller sizes (n < 10), and the larger TM-doped germanium clusters with higher binding energies indicated their higher stability as compared with the pure germanium clusters [16]. Theoretical calculations were performed on adsorption sensitivity of Ru-doped Ge n (n = 2−10) clusters for SO 2 , and Ru atoms in binary clusters were considered as the most favorable adsorption positions for SO 2 from Fukui functions (f-).…”

Section: Introductionmentioning

confidence: 97%

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DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

Wu,

Zhong

et al. 2024

J. Phys. D: Appl. Phys.

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Density Functional Theory (DFT) calculations have been employed for the theoretical exploration of the geometric structures and electronic characteristics of PdGen (n = 1 - 11) clusters. An analysis of the second- order energy differences indicates that PdGe7 and PdGe10 clusters possess superior thermodynamic stability. PdGe10 showcases the highest chemical stability and the lowest chemical activity, attributed to its largest energy gap value (Eg). Vertical ionization potential (VIP) and vertical electron affinity (VEA) exhibit the decreasing and increasing trends, respectively, with the increase of the number n of Ge atoms. PdGe10 presents the highest electronegativity among these clusters. The study on the adsorption properties of PdGen (n=7,10) clusters with gases such as CO, NO, NO2, NH3, SO2 and H2S yields the adsorption structures, adsorption energies, Mulliken charge transfer, and changes in electronic properties. All the listed gas molecules chemically adsorb onto PdGe7. PdGe10 has a better adsorption performance for NO2, while its adsorption ability for CO is poorer. The potentiality of PdGen (n = 7, 10) clusters as gas sensors is also evaluated, which reveals that NO adsorption significantly affects the electronic properties, especially conductivity, of the systems. PdGe10 has an appropriate NO adsorption capacity and significant charge transfer, with the adsorption energy of -0.278 eV and the recovery time of about 10-9 seconds, indicating its fast response and hence good potentiality as the NO sensor. In contrast, PdGe7 has a higher adsorption capability towards NO with a lower adsorption energy of -1.16 eV, leading to difficulty in desorption and a longer recovery time of over 12 hours. Thus, PdGe10 would act as a potential gas sensing material.

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Section: Geometrical Structuressupporting

confidence: 66%

Section: Introductionmentioning

confidence: 97%

DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

Wu,

Zhong

et al. 2024

J. Phys. D: Appl. Phys.

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“…Rare-earth metal (REM)-doped fiber amplifiers that amplify in the near- and mid-infrared spectral regions have been developed. , Introducing REM into Ge clusters not only enriches the properties of germanium-based materials but also causes synergistic effects to perfect the germanium-based material inherent properties, thereby getting new multifunctional nanostructured materials. Moreover, the stability of germanium clusters can be enhanced by introducing with REMs because pure germanium clusters holding only sp 3 -hybridized bonding features are unstable. − As the building blocks of self-assembling semiconductors and other novel nanostructured materials, germanium-based clusters have been capaciously investigated according to small- and medium-sized Ge clusters doped with a transition metal atom in both theory and experiment. − In particular, “superatoms” as building blocks of cluster-assembled materials are the most basic artificial units. Compared with the limited stable elements that exist in nature, the types and number of superatoms are almost infinite.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGe_n^– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures

2022

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The structural evolution behavior of germanium anionic clusters doped with the rare-earth metal yttrium, YGe n − (n = 6−20), has been investigated using a mPW2PLYP density functional scheme and an ABCluster structure searching technique. The results reveal that with increasing cluster size n, the structure evolution pattern is from the Y-linked framework (n = 10−14), where Y serves as a linker (the Y atom bridges two germanium subclusters), to the Y-encapsulated framework (n = 15−20), where the Y atom is located in the center of the Ge cage. The simulated PES spectra show satisfying agreement with the experimental PES spectra for n = 12−20, which reveals that the global minimum structures reported here are reliable. In particular, the anionic YGe 16 − nanocluster is found to be the most stable structure in the size range of n = 6−20 through analyzes of the relative stability, highest occupied molecular orbital (HOMO)−lowest unoccupied molecular orbital (LUMO) gap, spherical jellium model, and isochemical shielding surface. Moreover, spectral properties such as infrared and Raman spectra were reported. In addition, the UV−vis spectra of the YGe 16− nanocluster are in good agreement with solar energy distribution, showing that such substances serve as multifunctional building blocks to be potentially used in optoelectronic devices or solar energy converters.

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“…It is stated that the smallest size of Cu-encapsulated into Ge n configuration predicted by the pure density functional PBE differs from that predicted by the single-hybrid density functional B3PW91. Boudjahem et al [37] investigated the stability and electronic properties of RuGe n (n = 2-10) clusters and their sensitivity toward SO 2 adsorption using TPSS pure density functional, and suggested that these clusters could be as efficient nanosensors in the detection of the SO 2 molecule. Wang et al [38] investigated the structural growth patterns, stabilities and electronic properties of MnGe n (n = 2-15) through PBE scheme, and concluded that the threshold size for formation of caged Mn@Ge n framework is n = 9.…”

mentioning

confidence: 99%

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

Wang

Yang

Lin

2022

Int J of Quantum Chemistry

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A comparison of theoretical and experimental properties is the most effective strategy for determining the global minimum (GM) because there is no experimental method to directly test the GM structure of clusters by now. The molecular and electronic structures and properties of Sc-doped germanium anion clusters were explored via quantum chemistry calculations using mPW2PLYP scheme and unprejudiced structural searching technique ABCluster. Isomers are determined by ABCluster structural searches, followed by reoptimization of a great number of candidate geometries. The simulated photoelectron spectra for the GM structures match with those measured in experiment, suggesting that the current most stable structures are existence in the experiment. The molecular structural evolution modes appear as follows: as the cluster size n increases, the growth patterns are from the Sc-linked geometry (n = 10, 11) in which the Sc atom acts as a linker (Sc atom connects two Ge sub-clusters) to the Sc-encapsulated form (n = 13-17) in which the Sc atom is settled in the core of the Ge-cage framework. Besides, the properties including stability, HOMO-LUMO gap, charge transfer, IR, Raman, and UV-Vis spectra were calculated. The Raman spectra are red-shifted from the Sc-linked to Sc-encapsulated configurations. The analyses of stability, HOMO-LUMO gap, and UV-Vis spectra revealed that the ScGe 16 À nanocluster could be the most suitable building block for further development as potential optoelectronic materials such as solar cell.

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A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption

Cited by 10 publications

References 49 publications

DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGe_n^– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

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A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption

Cited by 10 publications

References 49 publications

DFT studies of the structural and electronic properties of PdGe n (n = 1–11) clusters and adsorption capacity for some gas molecules

DFT studies of the structural and electronic properties of PdGe n (n = 1–11) clusters and adsorption capacity for some gas molecules

Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGen– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures

Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight

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DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

DFT studies of the structural and electronic properties of PdGe_n (n = 1–11) clusters and adsorption capacity for some gas molecules

Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGe_n^– (n = 6–20) Anions: From Y-Linked to Y-Encapsulated Structures

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight