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Adapted from ref 15
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0011365151
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0011377362
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note
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2.
-
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44
-
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0011369567
-
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note
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A surface with a substitution percentage of 53% is too difficult to investigate by molecular mechanics calculations, because of two major practical problems: (a) A box with a multiple of 100 surface sites is required, as both 53 and 47 are prime numbers. The number of both alkyl chains and hydrogen atoms on a surface has to be an integer, because it is not possible to put a fractional alkyl chain on the surface. Molecular mechanics calculations are capable of handling such large structures, although at the cost of increased computational demands. (b) The alkyl chains have to be covalently linked to the Si surface. There is no indication which of the many possible substitution patterns should be used for such a surface with 53% substitution of the Si-H groups. Thus, although such calculations are possible it is necessary to choose a different substitution percentage as an approximation for this theoretical value, to practically be able to construct the repeating boxes.
-
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45
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0011329399
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2 program, which contains an option to show the molecular volume of structures.
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46
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0001043755
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0011292640
-
-
note
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ave for this surface. This larger surface would have n = 400, a situation that will give serious problems in handling, because of its size. Thus, the use of the 66.7%-substituted surfaces is still preferable.
-
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