Structure of Unsupported Small Palladium Nanoparticles
1 School of Materials Science and Engineering, Central South University, Changsha, 410083, People’s Republic of China
2 Key Laboratory of Non-Ferrous Materials Science and Engineering, Ministry of Education, Changsha, 410083, People’s Republic of China
3 State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, People’s Republic of China
Nanoscale Research Letters 2009, 4:269-273 doi:10.1007/s11671-008-9236-zPublished: 7 January 2009
A tight binding molecular dynamics calculation has been conducted to study the size and coordination dependence of bond length and bond energy of Pd atomic clusters of 1.2–5.4 nm in diameter. It has been found that the bond contraction associated with bond energy increases in the outermost layer about 0.24 nm in a radial way, yet in the core interior the bond length and the bond energy remain their corresponding bulk values. This surface bond contraction is independent of the particle size.