Table 2 The lattice constants, B-H bond lengths dB-H, buckling heights dBuckling and the total-energy difference relative to C-borophane at PBE, PW91 and LDA level of PS-, PT-, C-, B-, TCB-, T- and W-borophane.
From: New crystal structure prediction of fully hydrogenated borophene by first principles calculations
Configurations | a (Å) | b (Å) | dB-H (Å) | dBuckling (Å) | ΔE (meV/atom) | ||
|---|---|---|---|---|---|---|---|
PBE | PW91 | LDA | |||||
PS-borophane | 1.876 | 1.876 | 1.210 | 0.00 | 685.93 | 684.72 | 672.22 |
PT-borophane | 1.966 | 3.392 | 1.179 | 0.00 | 425.67 | 427.56 | 417.07 |
C-borophane | 1.941 | 2.815 | 1.178 | 0.81 | 0.00 | 0.00 | 0.00 |
B-borophane | 1.955 | 5.013 | 1.180 | 1.34 | −7.94 | −8.00 | −13.66 |
TCB-borophane | 2.969 | 6.933 | 1.186 | 1.61 | −73.85 | −73.62 | −82.87 |
T-borophane | 5.010 | 6.009 | 1.190 | 1.24 | −110.66 | −110.18 | −124.63 |
W-borophane | 3.039 | 3.379 | 1.190 | 0.89 | −113.41 | −112.97 | −127.79 |
