![]() What if You Just Hit “Simulate”? By default, a carbon nanotube with chirality (7,7) will be simulated via Pz orbital method. Notice that this output tells us the availability of states but nothing about the occupancy of these states.Each state can accommodate up to 2 electrons having different spins.energy tells us how many allowed states there are at a certain energy. E-k diagram Zoomed in E-k diagram Lowest subbands In CNTbands, these subbands are extracted and outputted as “Lowest subbands”. Subbands closest to the equilibrium Fermi level (denoted E = 0 here) are of particular interest, since they are usually the levels giving rise to current.The E-k diagram thus describes the “bandstructure” of the studied material. Each continued line is an allowed level of energy for carriers, or a subband.The E-k diagram describes the energy-wave momentum relationship for carriers within the first Brouillon zone.A CNT Molecular Structure A CNT Unit Cell A GNR Molecular Structure A GNR Unit Cell Each green sphere denotes a carbon atom, and the white stick denotes bonding between two carbon atoms.A full 3-D unit cell is also displayed.CNTbands display a full 3-D molecular structure of simulated material based on the parameters you specify.Output: Molecular Structure and Unit Cell Together they form an unit cell a1 Two chiral vectors a1&a2. The amount of a1 and a2 vectors used in the path are m and n accordingly.A path can be drawn (shown in red) using vectors a1 and a2 only. From the starting unit cell to the other unit cell, the vectors will connect to each other after rolling.Two vectors a1 & a2 can describe this rolling direction completely.This direction is specified by chirality. ![]()
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