Temperature-dependent valence bond structure study of tantalum

✍ Scribed by Li Xiaobo; Xie Youqing; Nie Yaozhuang; Peng Hongjian

• Publisher: Elsevier Science
• Year: 2007
• Tongue: English
• Weight: 794 KB
• Volume: 393
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2006.12.071

✦ Synopsis

Based on energy and shape method for determining the VB structures of crystal, the valence bond structure of tantalum is redetermined at room temperature and extended to the whole temperature range. The outer shell valence electronic distribution of Ta at room temperature is e c 2.9011 (d c 2.2711 +s c 0.1580 +p c 0.4720 ) e f 2.0989 in crystal. The single-bond radius value is 1.2812 A ˚. The temperaturedependent valence structure of tantalum is not a drastic change. The bond length and single-bond radius increases while the bond energy and bond valence decreases with increasing temperature. The valence electrons e c (d c , s c and p c ) decrease while e f increases with increasing temperature.