Table 3.4: The structural parameters for the relaxed H_3-, T_4-, and B_5-model surfaces of Si{11}rt3*rt3-30-Al and -B, as determined by a Keating analysis.

Table 3.4: The structural parameters for the relaxed H_3-, T_4-, and B_5-model surfaces of Si{11}rt3*rt3-30-Al and -B, as determined by a Keating analysis.
The B_5-model has the adsorbate (X) and Si_2a atoms interchanged.
The parameter increment is 0.001 Ang.
The covalent radius of the Al atoms was chosen to be 1.28 Ang.

Parameter H_3 T_4 B_5 H_3 T_4 B_5

- Al Al Al B B B

Delta z_X (0 ) (Ang.) +0.513 +0.469 +0.325 -0.209 -0.294 +0.113

Delta z_Si(1 ) -0.019 -0.035 +0.065 -0.062 -0.062 -0.399

Delta r_Si(1 ) -0.155 -0.127 -0.096 -0.247 -0.189 -0.263

Delta z_Si(2a) -0.006 -0.311 -0.338 -0.010 -0.404 -0.362

Delta r_Si(2a) +0.146 - - +0.213 - -

Delta z_Si(2b) - +0.124 +0.159 - +0.149 +0.034

Delta z_Si(3a) -0.003 -0.300 -0.429 -0.003 -0.390 -0.064

Delta r_Si(3a) +0.008 - - +0.012 - -

Delta z_Si(3b) - +0.109 +0.139 - +0.130 +0.029

Delta z_Si(4a) +0.009 - - +0.013 - -

Delta z_Si(4b) -0.005 - - -0.007 - -

Delta r_Si(4a) - +0.078 +0.100 - +0.094 +0.020

Parameter	H_3	T_4	B_5	H_3	T_4	B_5
-	Al	Al	Al	B	B	B


Delta z_X (0 ) (Ang.)	+0.513	+0.469	+0.325	-0.209	-0.294	+0.113
Delta z_Si(1 )	-0.019	-0.035	+0.065	-0.062	-0.062	-0.399
Delta r_Si(1 )	-0.155	-0.127	-0.096	-0.247	-0.189	-0.263
Delta z_Si(2a)	-0.006	-0.311	-0.338	-0.010	-0.404	-0.362
Delta r_Si(2a)	+0.146	-	-	+0.213	-	-
Delta z_Si(2b)	-	+0.124	+0.159	-	+0.149	+0.034
Delta z_Si(3a)	-0.003	-0.300	-0.429	-0.003	-0.390	-0.064
Delta r_Si(3a)	+0.008	-	-	+0.012	-	-
Delta z_Si(3b)	-	+0.109	+0.139	-	+0.130	+0.029
Delta z_Si(4a)	+0.009	-	-	+0.013	-	-
Delta z_Si(4b)	-0.005	-	-	-0.007	-	-
Delta r_Si(4a)	-	+0.078	+0.100	-	+0.094	+0.020

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Last Update: 6/21/96