Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

Abstract

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si͑001͒-͑2 ϫ 1͒ surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H 2 CO 3 , and propane, C 3 H 8 , dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.

Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

“…2, 4,6,[17][18][19][20][21][22][23][24][25][26][27][28][29][30]32 While semiempirical cluster calculations favor unstable adsorption structures such as symmetricand tilted-bridge configurations, 2,4,17-20 density functional theory (DFT) calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA) predict that TB is the most stable adsorption structure, 20,[22][23][24][26][27][28] in good agreement with the STM results.…”

Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method

“…Although the present model is simple, the hybrid method can be applied to more realistic and complex systems such as polycarbonate 19 and protein molecules. The equilibrium structure and various properties at finite temperatures can be obtained with reasonable computational cost.…”

First-principles study of benzene adsorption on theSiC(001)−(3×2)surface

“…4,7,9,21 The nature of the bidimer structure is still under debate. Density-functional supercell calculations 10,11,13,17,20,22 yield very similar adsorption energies for the most favorable adsorption sites. The recent generalized gradient calculation of Johnston et al 22 shows that inclusion of van der Waals interaction has a crucial influence on the order of these adsorption energies.…”

“…[3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] Due to the fact that the distance between neighboring dimers on the Si͑001͒-͑2 ϫ 1͒ surface is of about the same size as the spatial extent of a benzene molecule ͑C 6 H 6 ͒, the latter may adsorb on a single dimer or it may bridge two adjacent dimers. Correspondingly, several adsorption structures exist ͑for a review, see Ref.…”