Ionization potentials of hypervalent LinC (2 ≤ n ≤ 10)

Lievens, Peter; Thoen, Peter; Bouckaert, Steven; Bouwen, Wim; Vanhoutte, Frederik; Weidele, H.; Silverans, R. E.; Navarro‐Vázquez, Armando; Schleyer, P. R.

doi:10.1007/978-3-642-88188-6_55

Cited by 22 publications

(53 citation statements)

References 27 publications

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“…In the neutral state, Li 6 C (O h ) in which carbon with the coordination number of 6 was located at the center of the Li 6 cage, was experimentally and theoretically found to be the enhanced stability species. [11,[14][15][16] The same structure Li 6 Si (O h ) is also demonstrated to have a special stability within the series of small clusters Li n Si as discussed above. For small Li n Ge clusters, Ngan et al [13] showed that two systems Li 4 Ge and Li 6 Ge have high stability as compared to the other sizes.…”

Section: Rationalization Of the Enhanced Stabilitiesmentioning

confidence: 79%

“…[11] A legitimate question arises as to whether beside the number of valence electrons, there are other factors governing the cluster stability. In an attempt to obtain more insights into this question, we examine the silicon-doped lithium clusters Li n Si under a PSM viewpoint, followed by an extended comparison to similar systems.…”

Section: Introductionmentioning

confidence: 99%

“…As the theoretical prediction for the existence of CLi 6 [15] was experimentally confirmed, [16] the group IVA element-doped lithium clusters have extensively been studied by many groups. Although doped lithium clusters Li n X with impurities X including carbon (C), [11,[15][16][17][18][19] germanium (Ge), [13] and tin (Sn) [12,20] were carefully studied, investigations on silicon derivatives are more limited. According to our best knowledge, results on some special sizes Li n Si with n ¼ 4 and 6 were previously reported.…”

Section: Introductionmentioning

confidence: 99%

“…[5,6] According to this modified model, the dopant induces a perturbation and the ordering of the single particle energy levels is changed either to (1S 2 1P 6 2S 2 1D 10 2P 6 ) if the impurity is more electronegative than the host atoms, or to (1S 2 1P 6 1D 10 2S 2 1F 14 2P 6 ) if the central dopant is less electronegative. Through the PSM model, the electronic structure and stability motifs of many metal clusters were consistently rationalized, including the doped lithium clusters Li n M with impurities M as beryllium (Be), magnesium (Mg), [7] boron (B), [8,9] aluminum (Al), [10] carbon (C), [11] tin (Sn), [12] germanium (Ge), [13] and oxygen (O). [14] However, the model cannot be applied when the number of valence electrons of enhanced stability species is not the same for different systems.…”

Section: Introductionmentioning

confidence: 99%

“…To calculate the dissociation energies of reactions (8), (11), and (12), total energies of pure lithium clusters Li n and Li n þ obtained at the same CBS method are taken from Ref. [9].…”

mentioning

confidence: 99%

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Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Tai

Nguyen

2012

J Comput Chem

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A theoretical investigation on small silicon-doped lithium clusters Li(n)Si with n = 1-8, in both neutral and cationic states is performed using the high accuracy CCSD(T)/complete basis set (CBS) method. Location of the global minima is carried out using a stochastic search method and the growth pattern of the clusters emerges as follows: (i) the species Li(n)Si with n ≤ 6 are formed by directly binding one Li to a Si of the smaller cluster Li(n-1)Si, (ii) the structures tend to have an as high as possible symmetry and to maximize the coordination number of silicon. The first three-dimensional global minimum is found for Li(4)Si, and (iii) for Li(7)Si and Li(8)Si, the global minima are formed by capping Li atoms on triangular faces of Li(6)Si (O(h)). A maximum coordination number of silicon is found to be 6 for the global minima, and structures with higher coordination of silicon exist but are less stable. Heats of formation at 0 K (Δ(f)H(0)) and 298 K (Δ(f)H(298)), average binding energies (E(b)), adiabatic (AIE) and vertical (VIE) ionization energies, dissociation energies (D(e)), and second-order difference in total energy (Δ(2)E) of the clusters in both neutral and cationic states are calculated from the CCSD(T)/CBS energies and used to evaluate the relative stability of clusters. The species Li(4)Si, Li(6)Si, and Li(5)Si(+) are the more stable systems with large HOMO-LUMO gaps, E(b), and Δ(2)E. Their enhanced stability can be rationalized using a modified phenomenological shell model, which includes the effects of additional factors such as geometrical symmetry and coordination number of the dopant. The new model is subsequently applied with consistency to other impure clusters Li(n)X with X = B, Al, C, Si, Ge, and Sn.

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Section: Rationalization Of the Enhanced Stabilitiesmentioning

confidence: 79%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…To calculate the dissociation energies of reactions (8), (11), and (12), total energies of pure lithium clusters Li n and Li n þ obtained at the same CBS method are taken from Ref. [9].…”

mentioning

confidence: 99%

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Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Tai

Nguyen

2012

J Comput Chem

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Occupational exposures to aluminum and iron and risk of lung epithelium atypia in sudan

Ahmed

Mahmoud

Ginawi

2012

Diagnostic Cytopathology

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This study investigated the risk of lung cytological atypical changes in regards to occupational exposure to aluminum and iron. Detailed job histories were elicited from 130 incident cases with confirmed exposure to aluminum (50) or iron (80) and 157 population controls (nonexposed). Cytological atypia in sputum (dysplasia) was identified in four cases and none of controls (RR =10.8550; 95% CI = 0.5898 to 199.7815, P = 0.1086), hence, metaplasia was observed among 15 (11.5%) of the cases and 10 (6%) of controls (RR = 1.8115; 95% CI = 0.8424-3.8956; P = 0.1283). Evidences of viral infection were observed in 18 (14%) of the cases and 8 (5%) of controls (RR = 2.7173; 95% CI = 1.2213-6.0460; P = 0.0143). Moniliasis was observed in 28 (22%) of the cases and 19 (12%) of controls (RR = 1.6632; 95% CI = 0.9728-2.8435; P = 0.06). Cross-categorizations of aluminum exposure and iron use suggest greater risk associated with iron exposure than aluminum in these workers.

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The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

Zhang

Yang

et al. 2017

Eur J Inorg Chem

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The global minimum structures of the carbon‐doped Ben (n = 1–12) clusters are obtained at the B3PW91/6‐311+G(d) level and compared with those of pure beryllium clusters. It is found that the carbon dopant prefers to be located outside the host Ben cage and tends to be tetracoordinated. The evolution of the electronic and energetic properties of BenC is studied using the QCISD(T) method. Results show that the introduction of carbon doping strengthens intracluster interaction of beryllium clusters. Besides, the Be3C and Be8C clusters, with their particular stability, are considered as magic‐number clusters in the BenC series. Molecular‐orbital (MO) analysis indicates that both clusters have fully filled electron shells, whereas the contribution of the carbon atomic orbital leads to MO energy‐level disorder of the BenC clusters.

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Ionization potentials of hypervalent LinC (2 ≤ n ≤ 10)

Cited by 22 publications

References 27 publications

Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Occupational exposures to aluminum and iron and risk of lung epithelium atypia in sudan

The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

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Ionization potentials of hypervalent LinC (2 ≤ n ≤ 10)

Cited by 22 publications

References 27 publications

Electronic structure and thermochemical properties of silicon‐doped lithium clusters LinSi0/+, n = 1–8: New insights on their stability

Electronic structure and thermochemical properties of silicon‐doped lithium clusters LinSi0/+, n = 1–8: New insights on their stability

Occupational exposures to aluminum and iron and risk of lung epithelium atypia in sudan

The Influence of Carbon Doping on the Structures, Properties, and Stability of Beryllium Clusters

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Product

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Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability

Electronic structure and thermochemical properties of silicon‐doped lithium clusters Li_nSi^0/+, n = 1–8: New insights on their stability