Size Dependent Interface Energy of Nanomaterials

2009 ◽  
Vol 155 ◽  
pp. 3-70 ◽  
Author(s):  
H.M. Lu

The reduction of size of the low dimensional materials leads to a dramatic increase of surface-to-volume ratio. The properties of a solid are essentially controlled by related surface/interface energies. Although such changes are believed to dominate behaviors of nanoscale structures, little experience or intuition for the expected phenomena, especially the size dependent properties and their practical implications, are modeled. In this contribution, the classic thermodynamics as a powerful traditional theoretical tool is used to model different bulk interface energies and the corresponding size dependences where emphasis on the size dependence of interface energy is given, which is induced by size dependence of coherent energy of atoms within nanocrystals. It is found that solid-vapor interface energy, liquid-vapor interface energy, solid-liquid interface energy, and solid-solid interface energy of nanoparticles and thin films fall as their diameters or thickness decrease to several nanometers while the solid-vapor interface energy ratio between different facets is size-independent and is equal to the corresponding bulk ratio. The predictions of the established analytic models without any free parameter, such as size and temperature dependences of these four kinds of interface energies, are in agreement with the experimental or other theoretical results of different kinds of low dimensional materials with different chemical bond natures.

2002 ◽  
Vol 16 (01n02) ◽  
pp. 64-70 ◽  
Author(s):  
Q. JIANG ◽  
D. S. ZHAO ◽  
M. ZHAO

Based on the theoretical consideration on the size-dependence of solid-liquid interface energy, a model for the intrinsic interface stress of metallic, ionic and semiconductor nanosolid has been developed, free from adjustable parameters. Modeling predictions agree well with experimental observations and other theoretical results.


2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  

Abstract. Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1–4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.


2021 ◽  
Author(s):  
Chuchu Chen ◽  
Xiaoxiang Wang ◽  
Kurt Binder ◽  
Mohammad Mehdi Ghahremanpour ◽  
David van der Spoel ◽  
...  

<p>Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of succinic acid solvation on the scale of ~1-4 nm with the potential of mean forces method. Our analyses reveal that the surface preference of succinic acid is stronger for a droplet than the slab of the same size, and the surface propensity is enhanced due to the curvature effect as the droplet becomes smaller. Energetic analyses show that such surface preference is primarily an enthalpic effect in both systems, while the entropic effect further enhances the surface propensity in droplets. On the other hand, with decreasing droplet size, the solubility of succinic acid in the internal bulk volume may decrease, imposing an opposite effect on the size dependence of solubility as compared with the enhanced surface propensity. Meanwhile, structural analyses, however, show that the surface to internal bulk volume ratio increases drastically, especially when considering the surface in respect to succinic acid, e.g., for droplet with radius of 1 nm, the internal bulk volume would be already close to zero for the succinic acid molecule.</p>


Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.


2015 ◽  
Vol 814 ◽  
pp. 96-100
Author(s):  
Jia Wang ◽  
Hao Jie Xiao ◽  
Hai Xia Zhang ◽  
X.H. Liang ◽  
Hui Li

In this study, a model based on bond number calculation in a system was developed to predict size-dependent evaporation temperature of nanoparticles. This model, free of any adjustable parameters, can be utilized to predict the thermal stability for low dimensional materials. If the atomic structure of a nanoparticle is known, the size and shape-dependent bond number can be obtained. The cubooctahedral structure was taken as the shape of nanoparticles for simplicity. According to the established model, the evaporation temperature of nanoparticles is dependent not only on their size, but also on their atomic diameter. The results indicated that the evaporation temperature decreased with the decreasing size of free-standing nanoparticle. The theoretical predictions are consistent with the evidences of the experiments or molecular dynamic simulations for Au and Ag nanoparticles.


2010 ◽  
Vol 24 (15n16) ◽  
pp. 2297-2301 ◽  
Author(s):  
M. LI ◽  
J. C. LI ◽  
Q. JIANG

Based on the consideration on size-dependent temperature Tm(D) where D denotes the diameter of nanoparticles and nanowires or the thickness of thin films, the size-dependent band-gap ΔEg(D) and dielectric constant ε(D) of low dimensional materials are modeled without any adjustable parameter. The model predicts an increase of the band-gap and a decrease of dielectric constant with drop of Si nanocrystals' size. The predicted results correspond to experimental and computer simulation results of Si nanocrystals.


Author(s):  
A. S. Sharipov ◽  
◽  
B. I. Loukhovitski ◽  

The size-dependence of different physical properties of atomic clusters (by the example of binding energy, collision diameter, and static isotropic polarizability) is discussed.


Sensors ◽  
2021 ◽  
Vol 21 (4) ◽  
pp. 1535
Author(s):  
Shiu-Ming Huang ◽  
Jai-Lung Hung ◽  
Mitch Chou ◽  
Chi-Yang Chen ◽  
Fang-Chen Liu ◽  
...  

Broadband photosensors have been widely studied in various kinds of materials. Experimental results have revealed strong wavelength-dependent photoresponses in all previous reports. This limits the potential application of broadband photosensors. Therefore, finding a wavelength-insensitive photosensor is imperative in this application. Photocurrent measurements were performed in Sb2Te3 flakes at various wavelengths ranging from visible to near IR light. The measured photocurrent change was insensitive to wavelengths from 300 to 1000 nm. The observed wavelength response deviation was lower than that in all previous reports. Our results show that the corresponding energies of these photocurrent peaks are consistent with the energy difference of the density of state peaks between conduction and valence bands. This suggests that the observed photocurrent originates from these band structure peak transitions under light illumination. Contrary to the most common explanation that observed broadband photocurrent carrier is mainly from the surface state in low-dimensional materials, our experimental result suggests that bulk state band structure is the main source of the observed photocurrent and dominates the broadband photocurrent.


2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Peter Mahler Larsen ◽  
Mohnish Pandey ◽  
Mikkel Strange ◽  
Karsten Wedel Jacobsen

Nanoscale ◽  
2021 ◽  
Author(s):  
Ivan Marri ◽  
Stefano Ossicini

An important challenge in the field of renewable energy is the development of novel nanostructured solar cell devices which implement low-dimensional materials to overcome the limits of traditional photovoltaic systems....


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