Density functional theory combined with the Gr¨uneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes(BNTs).The specific heat and thermal expansion are investigated.The...Density functional theory combined with the Gr¨uneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes(BNTs).The specific heat and thermal expansion are investigated.The thermal expansion coeffi-cient of the BNT is found to be significantly correlated with tube size and chirality.A remarkable thermal contraction is found at small tube diameters.These results indicate that BNTs would have potential applications in sensors,actuators,and memory materials.展开更多
基金the National Basic Research Program of China(973 Program Grant No.2012CB215405)the National Natural Science Foundation of China(Grant No.11374272)City University of Hong Kong(Project No.7008092).
文摘Density functional theory combined with the Gr¨uneisen approximation is used to calculate the thermal properties of single-walled boron nanotubes(BNTs).The specific heat and thermal expansion are investigated.The thermal expansion coeffi-cient of the BNT is found to be significantly correlated with tube size and chirality.A remarkable thermal contraction is found at small tube diameters.These results indicate that BNTs would have potential applications in sensors,actuators,and memory materials.
