Cohesive energies of the elements

Brewer, Leo

doi:10.2172/7187973

Cited by 22 publications

(33 citation statements)

References 6 publications

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“…As may be judged from Figure 1 and the scatter of values in Table I, the expected accuracy is ± 10 per cent. (89). Values of 1 0 have been obtained by extrapolation of the data in Table III to OaK using a surface entropy of R per mole and Equation 3 to obtain the molar surface area A from V; values of V refer to 298°K except where noted in Table IV, and the small temperature variation of V has been ignored.…”

Section: Correlation Of 'Y With Other Physical Propertiesmentioning

confidence: 99%

Surface energies of solid metals

Tyson¹

1975

Canadian Metallurgical Quarterly

120

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Measurements of surface energies of solid metals reported in the literature are collected and compared, and best values are suggested. A brief review is presented of theories of surface free energy 'Y and surface entropy S, and it is proposed that S ......., LO R per mole of surface atoms is a reasonable estimate. Using this value of S, surface energies 'Y 0 at OaK are deduced by extrapolation of experimental data from higher temperatures and correlated with cohesive energies H(O) at OaK. On the basis of this correlation, it is suggested that reasonable estimates of surface energy reliable to""""10 per cent may be obtained from "I A = "loA -TS where A = molar surface area, "loA = 0.25 H(O), and S = 1.0 R. Resume. On a rassemble dans la litterature les mesures d'energie superficielle de metaux solides. De leur comparaison l'auteur suggere les meilleures valeurs disponibles. On presente aussi une breve revue des theories concernant l'energie libre de surface Set l'entropie superficielle 'Y. La valeur de 1.0 R par mole d'atome superficiel est proposee pour S comme une estimation raisonnable. On utilise cette valeur de S pour en deduire l'energie superficielle 'Y Q a OaK par extrapolation des resultats experimen taux obtenus a temperatures plus elevees. Sur la base d'une correlation entre les resultats et les energies de cohesion H(O) a OaK, on suggere que des estimations des energies superficielles peuvent etre obtenues a ± 10% en u tilisant la relation "IA = "loA -TS ou A = surface molaire, "loA = 0.25 H(O), et S = 1.0 R.

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Section: Correlation Of 'Y With Other Physical Propertiesmentioning

confidence: 99%

Surface energies of solid metals

Tyson¹

1975

Canadian Metallurgical Quarterly

120

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“…Table compares the new MEAM (MEAM-BO) results for carbon properties (cohesive energies of different crystal structures, lattice constants, and elastic constants of diamond, graphite, and graphene) with experimental data, ,− ,, FP results, ,, the previous results of MEAM, REBO results, and ReaxFF results. In addition to individual prediction values, rms and MAP errors of subgroups of properties are also listed.…”

Section: Resultsmentioning

confidence: 99%

“…(1) The embedding function, representing the energy cost to insert an atom i of element type τ (i.e., C or H) at a site (2) with aug-cc-pVTZ basis 24,25 triple bond dissociation energy of C 2 H 4 FP current work CCSD (2) with aug-cc-pVTZ basis 24,25 double bond dissociation energy of benzene FP current work CCSD (2) with aug-cc-pVTZ basis 24,25 double bond dissociation energy of graphene FP current work GGA-PBE/RRKJ pseudopotential 37,59 double bond elastic constants of graphene FP Wei et al 36 GGA-PBE functional 37,59 double bond atomization energy of graphite expt Brewer 33 − vdW elastic constants of graphite expt Kelly 35 − vdW interplane distance of graphite expt Zhao and Spain 34 − vdW bending energy barrier of C 2 H 2 FP current work CCSD (2) with aug-cc-pVTZ basis 24,25 triple bond rotational energy barrier of C 2 H 4 FP current work CCSD(T) with aug-cc-pVTZ basis 24,25 double bond…”

Section: Methodsmentioning

confidence: 99%

“…FP results for the rotational energy barrier of C 2 H 6 were calculated using CCSD(T) with the aug-cc-pVTZ basis for this work, and fitting result from the experimental work of Herrebout et al 32 was used for the rational energy barrier of n-butane. Finally, for unsaturated hydrocarbon fitting, FP results for the dissociation energy of C 2 H 2 , C 2 H 4 , benzene, and graphene, the elastic constants of graphene, the bending energy barrier of C 2 H 2 , and the rotational energy of C 2 H 4 , as well as the experimental data for the atomization energy of graphite from the work of Brewer, 33 the interplane distance of graphite from the work of Zhao and Spain, 34 and the elastic constants of graphite from Kelly 35 were used. All calculations included using CCSD(2) with aug-cc-pVTZ basis except the dissociation energy and the elastic constants 36 of graphene, which were calculated using the Perdew−Burke−Ernzerhof (PBE) exchange correlation functional.…”

Section: The Journal Ofmentioning

confidence: 99%

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Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO)

et al. 2017

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In this paper, we develop a new modified embedded atom method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons (double and triple carbon bonds) and also develop improved parameters for saturated hydrocarbons from those of our previous work. Such quantities like bond lengths, bond angles, and atomization energies at 0 K, dimer molecule interactions, rotational barriers, and the pressure-volume-temperature relationships of dense systems of small molecules give a comparable or more accurate property relative to experimental and first-principles data than the classical reactive force fields REBO and ReaxFF. Our extension of the MEAM potential for unsaturated hydrocarbons (MEAM-BO) is a step toward developing more reliable and accurate polymer simulations with their associated structure-property relationships, such as reactive multicomponent (organic/metal) systems, polymer-metal interfaces, and nanocomposites. When the constants for the BO are zero, MEAM-BO reduces to the original MEAM potential. As such, this MEAM-BO potential describing the interaction of organic materials with metals within the same MEAM formalism is a significant advancement for computational materials science.

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“…ことから，前駆体物質の酢酸銀は CVD 反応を経由して化学的に変化したと推定される (13) 。次に，SERS 基板の電子顕微鏡像を Fig. 2 に示す。銀粒子は石英基板上に不均一に凝集した形態を呈し，同手法で作製した金属酸化物膜と比較して大きく異なる (14)(15) 。銀の凝集エネルギーは金属酸化物よりも低く凝集の傾向が強いため (12,16) Table 2. SERS peaks and assignments of R6G.…”

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Development and Evaluation of a Surface-Enhanced Raman Scattering Sensor to Detect of Color-Polluted Wastewater

仲林¹,

山田²,

酒井³

et al. 2021

産応学誌

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Wastewater monitoring is necessary to preserve the quality of water in publicly water bodies. In particular, the presence of colored pollutants in wastewater inhibits the photosynthesis of seaweed, and therefore requires adequate treatment for its removal.We developed a surface-enhanced Raman scattering (SERS) sensor for the detection of color-polluted water. Silver particles on a quartz substrate were grown via mist chemical vapor deposition; this substrate was built into the sensor to enhance its Ramanscattering signals. Aqueous solutions colored with a single dye were detected at concentrations as low as the ppb level, and the intensity of their SERS spectra decreased with the dye concentration. Additionally, we evaluated the performance of the SERS sensor using mixed dyes dissolved in river-water, making assumptions suited to practical occurrences results demonstrated that our sensor depicts the molecular features of each dye in the river-water sample, clearly detecting them at concentrations as low as the ppb level. Therefore, this study proved that SERS can be applied in an environmental spectroscopic sensor.

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Cohesive energies of the elements

Cited by 22 publications

References 6 publications

Surface energies of solid metals

Surface energies of solid metals

Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO)

Development and Evaluation of a Surface-Enhanced Raman Scattering Sensor to Detect of Color-Polluted Wastewater

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