Function of subsurface boron on Si(0 0 1)-2 × 1: water adsorption |
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Authors: | Yun WangGyeong S Hwang |
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Institution: | Department of Chemical Engineering, The University of Texas at Austin, Austin, TX 78712, USA |
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Abstract: | Using density functional theory calculations we investigate the function of subsurface boron in determining surface properties of Si(0 0 1). To demonstrate its effect on surface reactivity we compare the behaviors of water adsorption on the clean and B-modified surfaces. We find that subsurface boron brings about a significant change in surface chemical properties by altering charge polarization of Si(0 0 1) locally. As a consequence, water adsorption on the B-modified surface shows a distinctively different feature from that on the clean surface. |
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Keywords: | Density functional calculations Surface chemical reaction Boron Silicon Water Chemisorption |
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