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The edge-ordered MoS2 in the model was vertically aligned with the width of 0.62 nm, height of 15 nm and periodicity of 1 nm. A non-uniform grid size was used in the model, and the grid size of 0.01 nm was adopted to capture the geometrical characteristics of MoS2 in the horizontal x-direction, while the grid size of 1 nm was used in the vertical y-direction. ÔÚһƪÎÄÏ×Öп´µ½ÕâÑùµÄÃèÊö¡£DFT¼ÆËã ÇëÎÊ 1. x-directionµÄKµãµÄȡֵÊǶàÉÙ£¿*** 2. ʯīϩÉϹ¹½¨µÄMoS2µÄnanostructureÄ£Ð굀 height Ó¦¸ÃÊÇ 1.5 nm? |
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