Bulk cohesive energy

Example 1. For what diameter droplet size does the extra energy of surface molecules become 1% of the bulk cohesive energy of w-hexane at 298 K For hexane, p = 0.66 g/mL and Avap// = 31.9 kJ/mol. 

Which trade-off to choose depends on the situation some physical properties are insensitive to details in the interatomic potentials. In such cases, a model potential will provide essentially identical results to the exact, as long as the model potential reproduces certain characteristic quantities like, e.g., elastic constants and bulk cohesive energies. 

Bulk cohesive energy per atom, taken from Table 1 of Ref. 189. 

Theoretical studies of Ti-doped NaAlH4 using a standard bulk cohesive energy , or the product side of the reaction equations as the reference state, show that Ti on the surface or substituted into the lattice is unstable compared with Ti in Ti bulk, with substitution of A1 by Ti being the most favorable. On... 

The cohesive energy, that is the binding energy per atom, calculated at the MP4 level, increases from 1.56 eV in Si2 to 3.82 eV in Siio, or from 33.7% to 82.5% of the bulk cohesive energy. This is surprising because, for metallic clusters, the corresponding fraction is much smaller. In silicon clusters, this is explained in terms of the formation of different kinds of bonds between silicon atoms in other than sp hybridization states. 

Bcj (4.86 a.u.) was found to be much shorter than in previous calculations. Most striking, however, is the variation in well depth shown in Fig. 2. The energy minimum in Be2 is deeper than in Mg2, and the variation with atomic number parallels the irregular behaviour observed in the bulk cohesive energies (Fig. 2). The binding energies in the molecules and solids are overestimated by the local density approximation in those cases where experimental values are known. The error is significant in Be2, as we show in Table II, where we include the results of subsequent and... 

K.K. Nanda, Bulk cohesive energy and surface tension from the size-dependent evaporation study of nanoparticles. Appl. Phys. Lett. 87(2), 021909 (2005)... 

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